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

C27H38ClNO3 — CID 147399849

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

1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 147399849) has the molecular formula C27H38ClNO3 and a molecular weight of 460.06 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 147399849
• Molecular Formula: C27H38ClNO3
• Molecular Weight: 460.06 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)C1=CN(CCC2(C(=O)O)CC2)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C27H38ClNO3/c1-18(2)21-17-29(14-13-27(11-12-27)24(31)32)23(30)16-26(21,6)20-8-7-19(22(28)15-20)9-10-25(3,4)5/h7-8,15,17-18H,9-14,16H2,1-6H3,(H,31,32)/t26-/m0/s1
• InChIKey: DONPJHHQTQIVOE-SANMLTNESA-N
• XLogP: 6.60
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.06
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid (CID 147399849) is 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid is CC(C)C1=CN(CCC2(C(=O)O)CC2)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

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

The InChIKey is DONPJHHQTQIVOE-SANMLTNESA-N. The full InChI is InChI=1S/C27H38ClNO3/c1-18(2)21-17-29(14-13-27(11-12-27)24(31)32)23(30)16-26(21,6)20-8-7-19(22(28)15-20)9-10-25(3,4)5/h7-8,15,17-18H,9-14,16H2,1-6H3,(H,31,32)/t26-/m0/s1.

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

1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 460.06 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 147399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).