[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate

C39H52N4O4 — CID 166959732

About [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate (PubChem CID 166959732) has the molecular formula C39H52N4O4 and a molecular weight of 640.87 g/mol. Its IUPAC name is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate
• PubChem CID: 166959732
• Molecular Formula: C39H52N4O4
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.40
• IUPAC Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate
• SMILES: C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(OC(=O)NC3CC3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
• InChI: InChI=1S/C39H52N4O4/c1-26(2)37(46-4)21-8-27(3)29-11-9-28(10-12-29)24-42(35-7-5-6-31(22-35)32-23-40-43(25-32)34-17-18-34)38(44)30-13-19-36(20-14-30)47-39(45)41-33-15-16-33/h5-8,21-23,25,28-30,33-34,36H,3,9-20,24H2,1-2,4H3,(H,41,45)/b21-8-
• InChIKey: JWGZOJGDWHECQS-WNFQYIGGSA-N
• XLogP: 8.52
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate?

The IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate (CID 166959732) is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate.

What is the SMILES notation for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate?

The canonical SMILES for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate is C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(OC(=O)NC3CC3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.

What is the InChIKey of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate?

The InChIKey is JWGZOJGDWHECQS-WNFQYIGGSA-N. The full InChI is InChI=1S/C39H52N4O4/c1-26(2)37(46-4)21-8-27(3)29-11-9-28(10-12-29)24-42(35-7-5-6-31(22-35)32-23-40-43(25-32)34-17-18-34)38(44)30-13-19-36(20-14-30)47-39(45)41-33-15-16-33/h5-8,21-23,25,28-30,33-34,36H,3,9-20,24H2,1-2,4H3,(H,41,45)/b21-8-.

What are the key properties of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate?

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate has a molecular weight of 640.87 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclopropylcarbamate is sourced from PubChem (CID 166959732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).