1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid

C40H50N4O6 — CID 151434096

About 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid

1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid (PubChem CID 151434096) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid
• PubChem CID: 151434096
• Molecular Formula: C40H50N4O6
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C)(C(=O)O)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
• InChI: InChI=1S/C40H50N4O6/c1-26-19-31(13-18-36(26)49-3)28-9-7-27(8-10-28)22-43(34-6-4-5-30(20-34)32-21-41-44(23-32)33-14-15-33)37(45)29-11-16-35(17-12-29)50-39(48)42-24-40(2,25-42)38(46)47/h4-6,13,18-21,23,27-29,33,35H,7-12,14-17,22,24-25H2,1-3H3,(H,46,47)
• InChIKey: PDCYHOKXCTVCGQ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid?

The IUPAC name of 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid (CID 151434096) is 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C)(C(=O)O)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.

What is the InChIKey of 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid?

The InChIKey is PDCYHOKXCTVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O6/c1-26-19-31(13-18-36(26)49-3)28-9-7-27(8-10-28)22-43(34-6-4-5-30(20-34)32-21-41-44(23-32)33-14-15-33)37(45)29-11-16-35(17-12-29)50-39(48)42-24-40(2,25-42)38(46)47/h4-6,13,18-21,23,27-29,33,35H,7-12,14-17,22,24-25H2,1-3H3,(H,46,47).

What are the key properties of 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid?

1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid has a molecular weight of 682.86 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]oxycarbonyl-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 151434096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).