N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C35H51N7O2 — CID 58994951

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58994951) has the molecular formula C35H51N7O2 and a molecular weight of 601.84 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 58994951
• Molecular Formula: C35H51N7O2
• Molecular Weight: 601.84 g/mol
• Exact Mass: 601.41
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCN4CCOCC4)CC(C)(C)N(C)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C35H51N7O2/c1-32(2)13-11-25(12-14-32)27-21-26(9-10-28(27)39-31(43)30-37-22-29(36-7)40-30)35(38-15-16-42-17-19-44-20-18-42)23-33(3,4)41(8)34(5,6)24-35/h9-11,21-22,38H,12-20,23-24H2,1-6,8H3,(H,37,40)(H,39,43)
• InChIKey: VRCGXQKDGGDKCX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.84
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58994951) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCN4CCOCC4)CC(C)(C)N(C)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is VRCGXQKDGGDKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O2/c1-32(2)13-11-25(12-14-32)27-21-26(9-10-28(27)39-31(43)30-37-22-29(36-7)40-30)35(38-15-16-42-17-19-44-20-18-42)23-33(3,4)41(8)34(5,6)24-35/h9-11,21-22,38H,12-20,23-24H2,1-6,8H3,(H,37,40)(H,39,43).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 601.84 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1,2,2,6,6-pentamethyl-4-(2-morpholin-4-ylethylamino)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).