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

C34H49N5O2 — CID 118424481

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

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (PubChem CID 118424481) has the molecular formula C34H49N5O2 and a molecular weight of 559.80 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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• PubChem CID: 118424481
• Molecular Formula: C34H49N5O2
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.39
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• SMILES: CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C34H49N5O2/c1-8-39(29-13-11-28(12-14-29)37(5)6)32-21-27(10-9-26-15-17-38(7)18-16-26)20-30(25(32)4)33(40)35-22-31-23(2)19-24(3)36-34(31)41/h19-21,26,28-29H,8,11-18,22H2,1-7H3,(H,35,40)(H,36,41)
• InChIKey: XMTJPBKADQHIBO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (CID 118424481) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is CCN(c1cc(C#CC2CCN(C)CC2)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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The InChIKey is XMTJPBKADQHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O2/c1-8-39(29-13-11-28(12-14-29)37(5)6)32-21-27(10-9-26-15-17-38(7)18-16-26)20-30(25(32)4)33(40)35-22-31-23(2)19-24(3)36-34(31)41/h19-21,26,28-29H,8,11-18,22H2,1-7H3,(H,35,40)(H,36,41).

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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide has a molecular weight of 559.80 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is sourced from PubChem (CID 118424481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).