3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide

C33H48N6O2 — CID 86287765

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide (PubChem CID 86287765) has the molecular formula C33H48N6O2 and a molecular weight of 560.79 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide
• PubChem CID: 86287765
• Molecular Formula: C33H48N6O2
• Molecular Weight: 560.79 g/mol
• Exact Mass: 560.38
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide
• SMILES: CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCC2OCCc3[nH]cnc32)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H48N6O2/c1-6-39(27-11-9-26(10-12-27)37(3)4)30-20-25(8-7-24-13-16-38(5)17-14-24)19-28(23(30)2)33(40)34-21-31-32-29(15-18-41-31)35-22-36-32/h19-20,22,24,26-27,31H,6,9-18,21H2,1-5H3,(H,34,40)(H,35,36)
• InChIKey: VTFXELDXYMHLIL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	4.15
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]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide?

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide (CID 86287765) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide is CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCC2OCCc3[nH]cnc32)c1C)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide?

The InChIKey is VTFXELDXYMHLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O2/c1-6-39(27-11-9-26(10-12-27)37(3)4)30-20-25(8-7-24-13-16-38(5)17-14-24)19-28(23(30)2)33(40)34-21-31-32-29(15-18-41-31)35-22-36-32/h19-20,22,24,26-27,31H,6,9-18,21H2,1-5H3,(H,34,40)(H,35,36).

What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide?

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide has a molecular weight of 560.79 g/mol, XLogP of 4.15, 7 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]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]-N-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethyl)benzamide is sourced from PubChem (CID 86287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).