4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide

C37H40N6O4 — CID 137475233

About 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide

4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide (PubChem CID 137475233) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide
• PubChem CID: 137475233
• Molecular Formula: C37H40N6O4
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.31
• IUPAC Name: 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C37H40N6O4/c1-6-34(44)39-32-22-27(15-18-30(32)36(46)43-19-8-7-9-20-43)38-33-21-26(23-42(5)37(33)47)29-11-10-12-31(24(29)2)40-35(45)25-13-16-28(17-14-25)41(3)4/h6,10-18,21-23,38H,1,7-9,19-20H2,2-5H3,(H,39,44)(H,40,45)
• InChIKey: ZGTVGKZRFUOUCC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 115.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide (CID 137475233) is 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCCC1.

What is the InChIKey of 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The InChIKey is ZGTVGKZRFUOUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-6-34(44)39-32-22-27(15-18-30(32)36(46)43-19-8-7-9-20-43)38-33-21-26(23-42(5)37(33)47)29-11-10-12-31(24(29)2)40-35(45)25-13-16-28(17-14-25)41(3)4/h6,10-18,21-23,38H,1,7-9,19-20H2,2-5H3,(H,39,44)(H,40,45).

What are the key properties of 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide has a molecular weight of 632.77 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 137475233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).