N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

C29H40N6O2 — CID 23626556

About N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide (PubChem CID 23626556) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 23626556
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• SMILES: Cc1cccc(CNC(=O)N2CCC(N3CCCC(C(=O)N4CCN(c5ccccn5)CC4)C3)CC2)c1
• InChI: InChI=1S/C29H40N6O2/c1-23-6-4-7-24(20-23)21-31-29(37)34-14-10-26(11-15-34)35-13-5-8-25(22-35)28(36)33-18-16-32(17-19-33)27-9-2-3-12-30-27/h2-4,6-7,9,12,20,25-26H,5,8,10-11,13-19,21-22H2,1H3,(H,31,37)
• InChIKey: JHXKAHQUSPQFQE-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 72.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide (CID 23626556) is N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide is Cc1cccc(CNC(=O)N2CCC(N3CCCC(C(=O)N4CCN(c5ccccn5)CC4)C3)CC2)c1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide?

The InChIKey is JHXKAHQUSPQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-23-6-4-7-24(20-23)21-31-29(37)34-14-10-26(11-15-34)35-13-5-8-25(22-35)28(36)33-18-16-32(17-19-33)27-9-2-3-12-30-27/h2-4,6-7,9,12,20,25-26H,5,8,10-11,13-19,21-22H2,1H3,(H,31,37).

What are the key properties of N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide?

N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-4-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 23626556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).