N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

C30H30N6O3 — CID 69166817

About N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 69166817) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• PubChem CID: 69166817
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCNC(=O)C2)nc1
• InChI: InChI=1S/C30H30N6O3/c1-20-2-5-24(30(39)35-13-10-23(11-14-35)22-6-3-21(17-31)4-7-22)16-26(20)34-29(38)25-8-9-27(33-18-25)36-15-12-32-28(37)19-36/h2-9,16,18,23H,10-15,19H2,1H3,(H,32,37)(H,34,38)
• InChIKey: MLWITCRLQOXGBF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 69166817) is N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCNC(=O)C2)nc1.

What is the InChIKey of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The InChIKey is MLWITCRLQOXGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-20-2-5-24(30(39)35-13-10-23(11-14-35)22-6-3-21(17-31)4-7-22)16-26(20)34-29(38)25-8-9-27(33-18-25)36-15-12-32-28(37)19-36/h2-9,16,18,23H,10-15,19H2,1H3,(H,32,37)(H,34,38).

What are the key properties of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 69166817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).