1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H23ClN2O4 — CID 67257444

IUPAC1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)c(C)n1
InChIInChI=1S/C25H23ClN2O4/c1-15-17(11-12-23(27-15)32-2)18-10-9-16(14-20(18)19-6-3-4-7-21(19)26)24(29)28-13-5-8-22(28)25(30)31/h3-4,6-7,9-12,14,22H,5,8,13H2,1-2H3,(H,30,31)
InChIKeyQGTNZCBHWICDAV-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.08
Rot. Bonds5

About 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257444) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257444
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)c(C)n1
InChIInChI=1S/C25H23ClN2O4/c1-15-17(11-12-23(27-15)32-2)18-10-9-16(14-20(18)19-6-3-4-7-21(19)26)24(29)28-13-5-8-22(28)25(30)31/h3-4,6-7,9-12,14,22H,5,8,13H2,1-2H3,(H,30,31)
InChIKeyQGTNZCBHWICDAV-UHFFFAOYSA-N
XLogP5.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67258036
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
[2-(6-methoxy-2-methyl-3-pyridinyl)piperidin-1-yl]-phenylmethanone
CID 102542591
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356183
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 67258212
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257444) is 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)c(C)n1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QGTNZCBHWICDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-15-17(11-12-23(27-15)32-2)18-10-9-16(14-20(18)19-6-3-4-7-21(19)26)24(29)28-13-5-8-22(28)25(30)31/h3-4,6-7,9-12,14,22H,5,8,13H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 450.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).