5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

C27H33N5O2 — CID 58386934

About 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 58386934) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• PubChem CID: 58386934
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• SMILES: [C-]#[N+]c1cn(C)c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1
• InChI: InChI=1S/C27H33N5O2/c1-27(2)11-9-18(10-12-27)22-13-19(21-15-31(5)26(34)32(6)16-21)7-8-20(22)14-23(33)25-29-24(28-3)17-30(25)4/h7-9,13,17,21H,10-12,14-16H2,1-2,4-6H3
• InChIKey: HQZJNOGVXQHVHO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 62.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
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 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The IUPAC name of 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 58386934) is 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

What is the SMILES notation for 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The canonical SMILES for 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is [C-]#[N+]c1cn(C)c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1.

What is the InChIKey of 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The InChIKey is HQZJNOGVXQHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-27(2)11-9-18(10-12-27)22-13-19(21-15-31(5)26(34)32(6)16-21)7-8-20(22)14-23(33)25-29-24(28-3)17-30(25)4/h7-9,13,17,21H,10-12,14-16H2,1-2,4-6H3.

What are the key properties of 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 58386934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).