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

C38H51N5O5 — CID 162781098

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

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate (PubChem CID 162781098) has the molecular formula C38H51N5O5 and a molecular weight of 657.86 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] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate
• PubChem CID: 162781098
• Molecular Formula: C38H51N5O5
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.39
• IUPAC Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCOCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
• InChI: InChI=1S/C38H51N5O5/c1-26(2)43-25-33(23-40-43)32-15-16-39-36(22-32)42(24-28-5-7-29(8-6-28)31-11-14-35(46-4)27(3)21-31)37(44)30-9-12-34(13-10-30)48-38(45)41-17-19-47-20-18-41/h11,14-16,21-23,25-26,28-30,34H,5-10,12-13,17-20,24H2,1-4H3
• InChIKey: GIRFGNOQPHMANI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 99.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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] morpholine-4-carboxylate?

The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate (CID 162781098) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate.

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] morpholine-4-carboxylate?

The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCOCC4)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] morpholine-4-carboxylate?

The InChIKey is GIRFGNOQPHMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O5/c1-26(2)43-25-33(23-40-43)32-15-16-39-36(22-32)42(24-28-5-7-29(8-6-28)31-11-14-35(46-4)27(3)21-31)37(44)30-9-12-34(13-10-30)48-38(45)41-17-19-47-20-18-41/h11,14-16,21-23,25-26,28-30,34H,5-10,12-13,17-20,24H2,1-4H3.

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] morpholine-4-carboxylate?

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] morpholine-4-carboxylate has a molecular weight of 657.86 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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] morpholine-4-carboxylate is sourced from PubChem (CID 162781098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).