4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide

C35H38N6O5 — CID 137475234

About 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide

4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide (PubChem CID 137475234) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide
• PubChem CID: 137475234
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)NCCOC
• InChI: InChI=1S/C35H38N6O5/c1-7-32(42)38-30-20-25(13-16-28(30)34(44)36-17-18-46-6)37-31-19-24(21-41(5)35(31)45)27-9-8-10-29(22(27)2)39-33(43)23-11-14-26(15-12-23)40(3)4/h7-16,19-21,37H,1,17-18H2,2-6H3,(H,36,44)(H,38,42)(H,39,43)
• InChIKey: JDAWYWDCYKPLMX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 133.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide?

The IUPAC name of 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide (CID 137475234) is 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide.

What is the SMILES notation for 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide?

The canonical SMILES for 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)NCCOC.

What is the InChIKey of 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide?

The InChIKey is JDAWYWDCYKPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-7-32(42)38-30-20-25(13-16-28(30)34(44)36-17-18-46-6)37-31-19-24(21-41(5)35(31)45)27-9-8-10-29(22(27)2)39-33(43)23-11-14-26(15-12-23)40(3)4/h7-16,19-21,37H,1,17-18H2,2-6H3,(H,36,44)(H,38,42)(H,39,43).

What are the key properties of 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide?

4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide has a molecular weight of 622.73 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[[4-(dimethylamino)benzoyl]amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-(2-methoxyethyl)-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 137475234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).