N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide

C32H36N4O3 — CID 144857475

About N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide

N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide (PubChem CID 144857475) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 144857475
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide
• SMILES: C=C/C(=C\N(C)C)c1ccc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4cccnc4OC)c3)CC2)cc1
• InChI: InChI=1S/C32H36N4O3/c1-6-23(21-35(3)4)24-11-13-25(14-12-24)26-15-18-36(19-16-26)32(38)27-10-9-22(2)29(20-27)34-30(37)28-8-7-17-33-31(28)39-5/h6-14,17,20-21,26H,1,15-16,18-19H2,2-5H3,(H,34,37)/b23-21+
• InChIKey: ABJXGMQRSMAPQT-XTQSDGFTSA-N
• XLogP: 5.76
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide (CID 144857475) is N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide is C=C/C(=C\N(C)C)c1ccc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4cccnc4OC)c3)CC2)cc1.

What is the InChIKey of N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide?

The InChIKey is ABJXGMQRSMAPQT-XTQSDGFTSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-6-23(21-35(3)4)24-11-13-25(14-12-24)26-15-18-36(19-16-26)32(38)27-10-9-22(2)29(20-27)34-30(37)28-8-7-17-33-31(28)39-5/h6-14,17,20-21,26H,1,15-16,18-19H2,2-5H3,(H,34,37)/b23-21+.

What are the key properties of N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide?

N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 144857475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).