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

C38H51N5O4 — CID 163661011

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

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate (PubChem CID 163661011) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
• PubChem CID: 163661011
• Molecular Formula: C38H51N5O4
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.39
• IUPAC Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
• InChI: InChI=1S/C38H51N5O4/c1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33/h14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45)
• InChIKey: YISQXDPEUHGLEM-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate (CID 163661011) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate.

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

The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C.

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

The InChIKey is YISQXDPEUHGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33/h14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45).

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

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate has a molecular weight of 641.86 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate is sourced from PubChem (CID 163661011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).