[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate

C41H53N3O5 — CID 135330510

About [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate (PubChem CID 135330510) has the molecular formula C41H53N3O5 and a molecular weight of 667.89 g/mol. Its IUPAC name is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
• PubChem CID: 135330510
• Molecular Formula: C41H53N3O5
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.40
• IUPAC Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)C4CCC(O)CC4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
• InChI: InChI=1S/C41H53N3O5/c1-27-22-33(14-21-39(27)48-2)29-8-6-28(7-9-29)25-43(36-5-3-4-32(23-36)34-24-42-44(26-34)35-15-16-35)40(46)30-12-19-38(20-13-30)49-41(47)31-10-17-37(45)18-11-31/h3-5,14,21-24,26,28-31,35,37-38,45H,6-13,15-20,25H2,1-2H3
• InChIKey: YBGPKFOAYBLMQP-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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] 4-hydroxycyclohexane-1-carboxylate?

The IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate (CID 135330510) is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate.

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

The canonical SMILES for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)C4CCC(O)CC4)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] 4-hydroxycyclohexane-1-carboxylate?

The InChIKey is YBGPKFOAYBLMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O5/c1-27-22-33(14-21-39(27)48-2)29-8-6-28(7-9-29)25-43(36-5-3-4-32(23-36)34-24-42-44(26-34)35-15-16-35)40(46)30-12-19-38(20-13-30)49-41(47)31-10-17-37(45)18-11-31/h3-5,14,21-24,26,28-31,35,37-38,45H,6-13,15-20,25H2,1-2H3.

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

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 667.89 g/mol, XLogP of 8.16, 10 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] 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 135330510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).