(2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone

C27H31N3O — CID 58207561

About (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone

(2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone (PubChem CID 58207561) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone
• PubChem CID: 58207561
• Molecular Formula: C27H31N3O
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.25
• IUPAC Name: (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone
• SMILES: Cc1ncc(-c2ccccc2)cc1C(=O)c1cccc(N2CCC[C@@H](CC(C)C)C2)n1
• InChI: InChI=1S/C27H31N3O/c1-19(2)15-21-9-8-14-30(18-21)26-13-7-12-25(29-26)27(31)24-16-23(17-28-20(24)3)22-10-5-4-6-11-22/h4-7,10-13,16-17,19,21H,8-9,14-15,18H2,1-3H3/t21-/m0/s1
• InChIKey: VULTYPXVRMOEBP-NRFANRHFSA-N
• XLogP: 5.95
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone?

The IUPAC name of (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone (CID 58207561) is (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone.

What is the SMILES notation for (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone?

The canonical SMILES for (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone is Cc1ncc(-c2ccccc2)cc1C(=O)c1cccc(N2CCC[C@@H](CC(C)C)C2)n1.

What is the InChIKey of (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone?

The InChIKey is VULTYPXVRMOEBP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O/c1-19(2)15-21-9-8-14-30(18-21)26-13-7-12-25(29-26)27(31)24-16-23(17-28-20(24)3)22-10-5-4-6-11-22/h4-7,10-13,16-17,19,21H,8-9,14-15,18H2,1-3H3/t21-/m0/s1.

What are the key properties of (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone?

(2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone has a molecular weight of 413.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 58207561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).