(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

C33H42N2O4 — CID 146189722

About (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (PubChem CID 146189722) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 146189722
• Molecular Formula: C33H42N2O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.31
• IUPAC Name: (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1
• InChI: InChI=1S/C33H42N2O4/c1-22(2)17-29(35-16-14-25(18-31(35)37)13-15-34(5)6)30(36)20-28(21-32(38)39)26-11-8-12-27(19-26)33-23(3)9-7-10-24(33)4/h7-12,14,16,18-19,22,28-29H,13,15,17,20-21H2,1-6H3,(H,38,39)/t28-,29?/m0/s1
• InChIKey: HIXVHIYZYXSIEZ-XLTVJXRZSA-N
• XLogP: 6.04
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (CID 146189722) is (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.

What is the InChIKey of (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid?

The InChIKey is HIXVHIYZYXSIEZ-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-22(2)17-29(35-16-14-25(18-31(35)37)13-15-34(5)6)30(36)20-28(21-32(38)39)26-11-8-12-27(19-26)33-23(3)9-7-10-24(33)4/h7-12,14,16,18-19,22,28-29H,13,15,17,20-21H2,1-6H3,(H,38,39)/t28-,29?/m0/s1.

What are the key properties of (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid?

(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 530.71 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 146189722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).