(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C22H20N2O4 — CID 70747427

IUPAC(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cc4ccccc4cn3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C22H20N2O4/c1-28-17-8-4-7-15(9-17)18-12-24(13-19(18)22(26)27)21(25)20-10-14-5-2-3-6-16(14)11-23-20/h2-11,18-19H,12-13H2,1H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyPCZCLNUWTPKTOZ-RBUKOAKNSA-N
MW376.41 g/mol
LogP3.18
Rot. Bonds4

About (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70747427) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70747427
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cc4ccccc4cn3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C22H20N2O4/c1-28-17-8-4-7-15(9-17)18-12-24(13-19(18)22(26)27)21(25)20-10-14-5-2-3-6-16(14)11-23-20/h2-11,18-19H,12-13H2,1H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyPCZCLNUWTPKTOZ-RBUKOAKNSA-N
XLogP3.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70765033
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70747427) is (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)c3cc4ccccc4cn3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PCZCLNUWTPKTOZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-28-17-8-4-7-15(9-17)18-12-24(13-19(18)22(26)27)21(25)20-10-14-5-2-3-6-16(14)11-23-20/h2-11,18-19H,12-13H2,1H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70747427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).