1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone

C37H44N4O3 — CID 58073194

About 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone

1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 58073194) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone
• PubChem CID: 58073194
• Molecular Formula: C37H44N4O3
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.34
• IUPAC Name: 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone
• SMILES: Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C37H44N4O3/c1-27-4-8-30(9-5-27)36(43)31-16-22-41(23-17-31)37(44)34-13-10-32(25-38-34)35(42)24-28-14-20-39(21-15-28)26-29-6-11-33(12-7-29)40-18-2-3-19-40/h4-13,25,28,31H,2-3,14-24,26H2,1H3
• InChIKey: UTCPCEGCEPZIBA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone?

The IUPAC name of 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone (CID 58073194) is 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)cn3)CC2)cc1.

What is the InChIKey of 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone?

The InChIKey is UTCPCEGCEPZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-27-4-8-30(9-5-27)36(43)31-16-22-41(23-17-31)37(44)34-13-10-32(25-38-34)35(42)24-28-14-20-39(21-15-28)26-29-6-11-33(12-7-29)40-18-2-3-19-40/h4-13,25,28,31H,2-3,14-24,26H2,1H3.

What are the key properties of 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone?

1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 592.78 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).