1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one

C31H40ClN3O2 — CID 91020180

About 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one

1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one (PubChem CID 91020180) has the molecular formula C31H40ClN3O2 and a molecular weight of 522.13 g/mol. Its IUPAC name is 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one
• PubChem CID: 91020180
• Molecular Formula: C31H40ClN3O2
• Molecular Weight: 522.13 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1nc(Cl)ccc1C1(C)CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1
• InChI: InChI=1S/C31H40ClN3O2/c1-3-27(36)29-24(14-15-28(32)34-29)31(2)20-33-19-25(31)30(37)35-17-16-23(21-10-6-4-7-11-21)18-26(35)22-12-8-5-9-13-22/h4,6-7,10-11,14-15,22-23,25-26,33H,3,5,8-9,12-13,16-20H2,1-2H3
• InChIKey: HHOUSHRTINCNSO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.13
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one (CID 91020180) is 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one is CCC(=O)c1nc(Cl)ccc1C1(C)CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1.

What is the InChIKey of 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one?

The InChIKey is HHOUSHRTINCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O2/c1-3-27(36)29-24(14-15-28(32)34-29)31(2)20-33-19-25(31)30(37)35-17-16-23(21-10-6-4-7-11-21)18-26(35)22-12-8-5-9-13-22/h4,6-7,10-11,14-15,22-23,25-26,33H,3,5,8-9,12-13,16-20H2,1-2H3.

What are the key properties of 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one?

1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one has a molecular weight of 522.13 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-3-[4-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-3-methylpyrrolidin-3-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 91020180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).