3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

C33H47N5O3 — CID 90143619

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (PubChem CID 90143619) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
• PubChem CID: 90143619
• Molecular Formula: C33H47N5O3
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.37
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
• SMILES: CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H47N5O3/c1-7-38(28-12-10-27(11-13-28)36(5)6)31-21-26(9-8-14-37-15-17-41-18-16-37)20-29(25(31)4)32(39)34-22-30-23(2)19-24(3)35-33(30)40/h19-21,27-28H,7,10-18,22H2,1-6H3,(H,34,39)(H,35,40)
• InChIKey: VHEQPBOMYVPYKT-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (CID 90143619) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.

What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The InChIKey is VHEQPBOMYVPYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O3/c1-7-38(28-12-10-27(11-13-28)36(5)6)31-21-26(9-8-14-37-15-17-41-18-16-37)20-29(25(31)4)32(39)34-22-30-23(2)19-24(3)35-33(30)40/h19-21,27-28H,7,10-18,22H2,1-6H3,(H,34,39)(H,35,40).

What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide has a molecular weight of 561.77 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is sourced from PubChem (CID 90143619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).