3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C27H28N2O3 — CID 124998727

About 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 124998727) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

• Compound Name: 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• PubChem CID: 124998727
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• SMILES: Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)c3oc4c(c3C)C(=O)CCC4)C2)n1
• InChI: InChI=1S/C27H28N2O3/c1-17-14-21(19-8-4-3-5-9-19)15-22(28-17)20-10-7-13-29(16-20)27(31)26-18(2)25-23(30)11-6-12-24(25)32-26/h3-5,8-9,14-15,20H,6-7,10-13,16H2,1-2H3/t20-/m0/s1
• InChIKey: RJSJGXRIUCSCFR-FQEVSTJZSA-N
• XLogP: 5.50
• TPSA: 63.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?

The IUPAC name of 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 124998727) is 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

What is the SMILES notation for 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?

The canonical SMILES for 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)c3oc4c(c3C)C(=O)CCC4)C2)n1.

What is the InChIKey of 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?

The InChIKey is RJSJGXRIUCSCFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-14-21(19-8-4-3-5-9-19)15-22(28-17)20-10-7-13-29(16-20)27(31)26-18(2)25-23(30)11-6-12-24(25)32-26/h3-5,8-9,14-15,20H,6-7,10-13,16H2,1-2H3/t20-/m0/s1.

What are the key properties of 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?

3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 428.53 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 124998727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).