N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C31H42N6O3 — CID 58994970

About N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58994970) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 58994970
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCN4CCOCC4)CC(C)N(C)C(C)C3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C31H42N6O3/c1-22-19-31(20-23(2)36(22)4,40-17-14-37-12-15-39-16-13-37)25-10-11-27(26(18-25)24-8-6-5-7-9-24)34-30(38)29-33-21-28(32-3)35-29/h8,10-11,18,21-23H,5-7,9,12-17,19-20H2,1-2,4H3,(H,33,35)(H,34,38)
• InChIKey: KWLPVUIQKSWBCK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58994970) is N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCN4CCOCC4)CC(C)N(C)C(C)C3)cc2C2=CCCCC2)[nH]1.

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

The InChIKey is KWLPVUIQKSWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-22-19-31(20-23(2)36(22)4,40-17-14-37-12-15-39-16-13-37)25-10-11-27(26(18-25)24-8-6-5-7-9-24)34-30(38)29-33-21-28(32-3)35-29/h8,10-11,18,21-23H,5-7,9,12-17,19-20H2,1-2,4H3,(H,33,35)(H,34,38).

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

N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-[1,2,6-trimethyl-4-(2-morpholin-4-ylethoxy)piperidin-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).