5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

C38H50N6O3 — CID 135280497

About 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (PubChem CID 135280497) has the molecular formula C38H50N6O3 and a molecular weight of 638.86 g/mol. Its IUPAC name is 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
• PubChem CID: 135280497
• Molecular Formula: C38H50N6O3
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.39
• IUPAC Name: 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
• SMILES: C=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
• InChI: InChI=1S/C38H50N6O3/c1-7-36(45)44-18-12-31(13-19-44)41-35-22-30(29-10-8-28(9-11-29)24-43-16-14-32(15-17-43)42(5)6)21-33(27(35)4)37(46)39-23-34-25(2)20-26(3)40-38(34)47/h7-11,20-22,31-32,41H,1,12-19,23-24H2,2-6H3,(H,39,46)(H,40,47)
• InChIKey: QKSWQWOLYBPQGY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The IUPAC name of 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (CID 135280497) is 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

What is the SMILES notation for 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The canonical SMILES for 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is C=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.

What is the InChIKey of 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The InChIKey is QKSWQWOLYBPQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O3/c1-7-36(45)44-18-12-31(13-19-44)41-35-22-30(29-10-8-28(9-11-29)24-43-16-14-32(15-17-43)42(5)6)21-33(27(35)4)37(46)39-23-34-25(2)20-26(3)40-38(34)47/h7-11,20-22,31-32,41H,1,12-19,23-24H2,2-6H3,(H,39,46)(H,40,47).

What are the key properties of 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide has a molecular weight of 638.86 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 135280497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).