N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide

C39H42N6O4 — CID 170309378

About N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide

N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide (PubChem CID 170309378) has the molecular formula C39H42N6O4 and a molecular weight of 658.80 g/mol. Its IUPAC name is N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide
• PubChem CID: 170309378
• Molecular Formula: C39H42N6O4
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.33
• IUPAC Name: N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide
• SMILES: C#CC(=O)N1CCCCC1C(=O)N(c1ccc(/C(C)=N/C=C\C)cc1)C(C(=O)NC1CCN(C(=O)c2ccccc2)CC1)c1cccnc1
• InChI: InChI=1S/C39H42N6O4/c1-4-22-41-28(3)29-16-18-33(19-17-29)45(39(49)34-15-9-10-24-44(34)35(46)5-2)36(31-14-11-23-40-27-31)37(47)42-32-20-25-43(26-21-32)38(48)30-12-7-6-8-13-30/h2,4,6-8,11-14,16-19,22-23,27,32,34,36H,9-10,15,20-21,24-26H2,1,3H3,(H,42,47)/b22-4-,41-28+
• InChIKey: RNAYVRQSVVHLJB-YIWYWFKISA-N
• XLogP: 4.93
• TPSA: 115.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide?

The IUPAC name of N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide (CID 170309378) is N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide.

What is the SMILES notation for N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide?

The canonical SMILES for N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide is C#CC(=O)N1CCCCC1C(=O)N(c1ccc(/C(C)=N/C=C\C)cc1)C(C(=O)NC1CCN(C(=O)c2ccccc2)CC1)c1cccnc1.

What is the InChIKey of N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide?

The InChIKey is RNAYVRQSVVHLJB-YIWYWFKISA-N. The full InChI is InChI=1S/C39H42N6O4/c1-4-22-41-28(3)29-16-18-33(19-17-29)45(39(49)34-15-9-10-24-44(34)35(46)5-2)36(31-14-11-23-40-27-31)37(47)42-32-20-25-43(26-21-32)38(48)30-12-7-6-8-13-30/h2,4,6-8,11-14,16-19,22-23,27,32,34,36H,9-10,15,20-21,24-26H2,1,3H3,(H,42,47)/b22-4-,41-28+.

What are the key properties of N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide?

N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzoylpiperidin-4-yl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-1-prop-2-ynoylpiperidine-2-carboxamide is sourced from PubChem (CID 170309378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).