propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate

C38H52N4O4 — CID 162781250

About propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate

propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 162781250) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate
• PubChem CID: 162781250
• Molecular Formula: C38H52N4O4
• Molecular Weight: 628.86 g/mol
• Exact Mass: 628.40
• IUPAC Name: propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate
• SMILES: COc1ccc(C2CCC(C(NC(=O)C3CCC(NC(=O)OC(C)C)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C
• InChI: InChI=1S/C38H52N4O4/c1-24(2)42-23-33(22-39-42)30-8-7-9-32(21-30)36(28-12-10-27(11-13-28)31-16-19-35(45-6)26(5)20-31)41-37(43)29-14-17-34(18-15-29)40-38(44)46-25(3)4/h7-9,16,19-25,27-29,34,36H,10-15,17-18H2,1-6H3,(H,40,44)(H,41,43)
• InChIKey: JNJOCBPFECXQQT-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate (CID 162781250) is propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate is COc1ccc(C2CCC(C(NC(=O)C3CCC(NC(=O)OC(C)C)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C.

What is the InChIKey of propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate?

The InChIKey is JNJOCBPFECXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O4/c1-24(2)42-23-33(22-39-42)30-8-7-9-32(21-30)36(28-12-10-27(11-13-28)31-16-19-35(45-6)26(5)20-31)41-37(43)29-14-17-34(18-15-29)40-38(44)46-25(3)4/h7-9,16,19-25,27-29,34,36H,10-15,17-18H2,1-6H3,(H,40,44)(H,41,43).

What are the key properties of propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate?

propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 628.86 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 162781250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).