1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate

C36H50N4O4 — CID 20751847

About 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate

1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate (PubChem CID 20751847) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate
• PubChem CID: 20751847
• Molecular Formula: C36H50N4O4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.38
• IUPAC Name: 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate
• SMILES: [C-]#[N+]C(C(=O)OC)C(C(=O)OC1C(C2(C)CCCCC2)CC(C)CC1C1(C)CCCCC1)c1nc(-c2ccc(C)cc2)n[nH]1
• InChI: InChI=1S/C36H50N4O4/c1-23-13-15-25(16-14-23)31-38-32(40-39-31)28(29(37-5)34(42)43-6)33(41)44-30-26(35(3)17-9-7-10-18-35)21-24(2)22-27(30)36(4)19-11-8-12-20-36/h13-16,24,26-30H,7-12,17-22H2,1-4,6H3,(H,38,39,40)
• InChIKey: LQTPKJUNTBCYCK-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 98.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate?

The IUPAC name of 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate (CID 20751847) is 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate.

What is the SMILES notation for 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate?

The canonical SMILES for 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate is [C-]#[N+]C(C(=O)OC)C(C(=O)OC1C(C2(C)CCCCC2)CC(C)CC1C1(C)CCCCC1)c1nc(-c2ccc(C)cc2)n[nH]1.

What is the InChIKey of 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate?

The InChIKey is LQTPKJUNTBCYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-23-13-15-25(16-14-23)31-38-32(40-39-31)28(29(37-5)34(42)43-6)33(41)44-30-26(35(3)17-9-7-10-18-35)21-24(2)22-27(30)36(4)19-11-8-12-20-36/h13-16,24,26-30H,7-12,17-22H2,1-4,6H3,(H,38,39,40).

What are the key properties of 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate?

1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate has a molecular weight of 602.82 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate is sourced from PubChem (CID 20751847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).