N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide

C29H36N6O3 — CID 66710517

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710517) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 66710517
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C29H36N6O3/c30-19-22-1-3-23(4-2-22)21-33-11-7-25(8-12-33)32-28(36)27-6-5-24(20-31-27)29(37)35-15-13-34(14-16-35)26-9-17-38-18-10-26/h1-6,20,25-26H,7-18,21H2,(H,32,36)
• InChIKey: NMCSHUMJBBZUEI-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710517) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)cn3)CC2)cc1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is NMCSHUMJBBZUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c30-19-22-1-3-23(4-2-22)21-33-11-7-25(8-12-33)32-28(36)27-6-5-24(20-31-27)29(37)35-15-13-34(14-16-35)26-9-17-38-18-10-26/h1-6,20,25-26H,7-18,21H2,(H,32,36).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).