6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid

C30H40ClNO3 — CID 157175226

About 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid

6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid (PubChem CID 157175226) has the molecular formula C30H40ClNO3 and a molecular weight of 498.11 g/mol. Its IUPAC name is 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid
• PubChem CID: 157175226
• Molecular Formula: C30H40ClNO3
• Molecular Weight: 498.11 g/mol
• Exact Mass: 497.27
• IUPAC Name: 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid
• SMILES: CC(C)C1=CN(C23CCC4(C(=O)O)CC42CC3)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C30H40ClNO3/c1-19(2)22-17-32(30-13-11-28(25(34)35)18-29(28,30)12-14-30)24(33)16-27(22,6)21-8-7-20(23(31)15-21)9-10-26(3,4)5/h7-8,15,17,19H,9-14,16,18H2,1-6H3,(H,34,35)/t27-,28?,29?,30?/m0/s1
• InChIKey: ANXUWSFIZAOKMD-OWWKZFRZSA-N
• XLogP: 7.14
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.11
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid?

The IUPAC name of 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid (CID 157175226) is 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid.

What is the SMILES notation for 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid?

The canonical SMILES for 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid is CC(C)C1=CN(C23CCC4(C(=O)O)CC42CC3)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid?

The InChIKey is ANXUWSFIZAOKMD-OWWKZFRZSA-N. The full InChI is InChI=1S/C30H40ClNO3/c1-19(2)22-17-32(30-13-11-28(25(34)35)18-29(28,30)12-14-30)24(33)16-27(22,6)21-8-7-20(23(31)15-21)9-10-26(3,4)5/h7-8,15,17,19H,9-14,16,18H2,1-6H3,(H,34,35)/t27-,28?,29?,30?/m0/s1.

What are the key properties of 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid?

6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid has a molecular weight of 498.11 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid is sourced from PubChem (CID 157175226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).