(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C29H29N3O3 — CID 94063600

IUPAC(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21
InChIInChI=1S/C29H29N3O3/c1-35-26-13-12-19(15-20(26)17-32-14-6-8-18-7-2-5-11-25(18)32)27-28-22(16-24(31-27)29(33)34)21-9-3-4-10-23(21)30-28/h2-5,7,9-13,15,24,27,30-31H,6,8,14,16-17H2,1H3,(H,33,34)/t24-,27+/m1/s1
InChIKeyFEGKPGYYJWVPHL-SQHAQQRYSA-N
MW467.57 g/mol
LogP4.82
Rot. Bonds5

About (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 94063600) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID94063600
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21
InChIInChI=1S/C29H29N3O3/c1-35-26-13-12-19(15-20(26)17-32-14-6-8-18-7-2-5-11-25(18)32)27-28-22(16-24(31-27)29(33)34)21-9-3-4-10-23(21)30-28/h2-5,7,9-13,15,24,27,30-31H,6,8,14,16-17H2,1H3,(H,33,34)/t24-,27+/m1/s1
InChIKeyFEGKPGYYJWVPHL-SQHAQQRYSA-N
XLogP4.82
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

(1S)-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
CID 169450523
(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 94860425
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3766473
1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67677960
1-(2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3844892
methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4271238
1-(4-tert-butyl-2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4273285
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555543
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
1-(3-methoxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4539709

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 94063600) is (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21.
What is the InChIKey of (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is FEGKPGYYJWVPHL-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-35-26-13-12-19(15-20(26)17-32-14-6-8-18-7-2-5-11-25(18)32)27-28-22(16-24(31-27)29(33)34)21-9-3-4-10-23(21)30-28/h2-5,7,9-13,15,24,27,30-31H,6,8,14,16-17H2,1H3,(H,33,34)/t24-,27+/m1/s1.
What are the key properties of (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 94063600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).