[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate

C40H52N4O5 — CID 163682951

About [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate (PubChem CID 163682951) has the molecular formula C40H52N4O5 and a molecular weight of 668.88 g/mol. Its IUPAC name is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate.

Molecular Properties

• Compound Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate
• PubChem CID: 163682951
• Molecular Formula: C40H52N4O5
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.39
• IUPAC Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCCC(C)=O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
• InChI: InChI=1S/C40H52N4O5/c1-27-22-33(15-20-38(27)48-3)30-11-9-29(10-12-30)25-43(36-8-4-7-32(23-36)34-24-42-44(26-34)35-16-17-35)39(46)31-13-18-37(19-14-31)49-40(47)41-21-5-6-28(2)45/h4,7-8,15,20,22-24,26,29-31,35,37H,5-6,9-14,16-19,21,25H2,1-3H3,(H,41,47)
• InChIKey: JMJABHXRRZVZAA-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate?

The IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate (CID 163682951) is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate.

What is the SMILES notation for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate?

The canonical SMILES for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCCC(C)=O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.

What is the InChIKey of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate?

The InChIKey is JMJABHXRRZVZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O5/c1-27-22-33(15-20-38(27)48-3)30-11-9-29(10-12-30)25-43(36-8-4-7-32(23-36)34-24-42-44(26-34)35-16-17-35)39(46)31-13-18-37(19-14-31)49-40(47)41-21-5-6-28(2)45/h4,7-8,15,20,22-24,26,29-31,35,37H,5-6,9-14,16-19,21,25H2,1-3H3,(H,41,47).

What are the key properties of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate?

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate has a molecular weight of 668.88 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(4-oxopentyl)carbamate is sourced from PubChem (CID 163682951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).