N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

C30H38N4O2 — CID 159056800

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 159056800) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• PubChem CID: 159056800
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C30H38N4O2/c1-30(2)14-12-22(13-15-30)25-20-23(21-4-7-24(8-5-21)34-16-18-36-19-17-34)6-9-26(25)33-29(35)27-10-11-28(31-3)32-27/h6,9,11-12,20-21,24H,4-5,7-8,10,13-19H2,1-2H3,(H,33,35)
• InChIKey: OLOMAIYRJNSPHO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 58.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 159056800) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The InChIKey is OLOMAIYRJNSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-30(2)14-12-22(13-15-30)25-20-23(21-4-7-24(8-5-21)34-16-18-36-19-17-34)6-9-26(25)33-29(35)27-10-11-28(31-3)32-27/h6,9,11-12,20-21,24H,4-5,7-8,10,13-19H2,1-2H3,(H,33,35).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 159056800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).