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

C26H31N5O2 — CID 58386953

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

5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 58386953) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-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-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• PubChem CID: 58386953
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• SMILES: [C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H31N5O2/c1-26(2)10-8-17(9-11-26)21-12-18(20-15-30(4)25(33)31(5)16-20)6-7-19(21)13-22(32)24-28-14-23(27-3)29-24/h6-8,12,14,20H,9-11,13,15-16H2,1-2,4-5H3,(H,28,29)
• InChIKey: YRUKJOFDXBDMPE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(5-isocyano-1H-imidazol-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-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 58386953) is 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-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-(5-isocyano-1H-imidazol-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-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is [C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

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

The InChIKey is YRUKJOFDXBDMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2)10-8-17(9-11-26)21-12-18(20-15-30(4)25(33)31(5)16-20)6-7-19(21)13-22(32)24-28-14-23(27-3)29-24/h6-8,12,14,20H,9-11,13,15-16H2,1-2,4-5H3,(H,28,29).

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

5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 445.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 58386953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).