3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H36ClNO3 — CID 146709374

About 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 146709374) has the molecular formula C27H36ClNO3 and a molecular weight of 458.04 g/mol. Its IUPAC name is 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 146709374
• Molecular Formula: C27H36ClNO3
• Molecular Weight: 458.04 g/mol
• Exact Mass: 457.24
• IUPAC Name: 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)C1=CN(C23CC(C(=O)O)(C2)C3)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C27H36ClNO3/c1-17(2)20-13-29(27-14-26(15-27,16-27)23(31)32)22(30)12-25(20,6)19-8-7-18(21(28)11-19)9-10-24(3,4)5/h7-8,11,13,17H,9-10,12,14-16H2,1-6H3,(H,31,32)/t25-,26?,27?/m0/s1
• InChIKey: RAIMDXRINPKLQK-JRFCFUNGSA-N
• XLogP: 6.36
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.04
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 146709374) is 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)C1=CN(C23CC(C(=O)O)(C2)C3)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is RAIMDXRINPKLQK-JRFCFUNGSA-N. The full InChI is InChI=1S/C27H36ClNO3/c1-17(2)20-13-29(27-14-26(15-27,16-27)23(31)32)22(30)12-25(20,6)19-8-7-18(21(28)11-19)9-10-24(3,4)5/h7-8,11,13,17H,9-10,12,14-16H2,1-6H3,(H,31,32)/t25-,26?,27?/m0/s1.

What are the key properties of 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 458.04 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 146709374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).