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AG009FWY

Name: trans-Ned 19
Brand: Angene Chemical
SKU: AG009FWY

1354235-96-3 | trans-Ned 19

Chemical structure of trans-Ned 19, CAS 1354235-96-3

AG009FWY

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CAS Number	1354235-96-3
Catalog Number	AG009FWY(AGN-PC-0WH331)
Chemical Name	trans-Ned 19
IUPAC Name	(1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
InChI	InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
InChI Key	FUHCEERDBRGPQZ-LBNVMWSVSA-N
MDL Number	MFCD20926336
Molecular Formula	C30H31FN4O3
Molecular Weight	514.5905
SMILES	FC1=CC=CC=C1N2CCN(CC3=CC([C@H]4N[C@H](C(O)=O)CC5=C4NC6=C5C=CC=C6)=CC=C3OC)CC2
Synonyms	1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid, NED 19, NED-19, trans-Ned 19, 1354235-96-3, Ned-19, trans-Ned-19, (1R,3S)-1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid, (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, NAADP antagonist, AC1LRT2N, CHEMBL1222013, SCHEMBL20162481, AOB5360, CHEBI:138526, ZINC57316927, AKOS024457895, AS-16875, J-006694, Nicotinic acid adenine dinucleotide phosphate antagonist, 66R, Ned 19, C539827, 1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic acid,

Complexity	810
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	514.238g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	514.601g/mol
Monoisotopic Mass	514.238g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	80.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited