[4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C37H53N5O4 — CID 162781227

About [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781227) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781227
• Molecular Formula: C37H53N5O4
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.41
• IUPAC Name: [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: CC(C)n1cc(-c2ccnc(N(CC34CCC(C5CCCCC5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c2)cn1
• InChI: InChI=1S/C37H53N5O4/c1-26(2)42-22-29(21-39-42)28-12-19-38-33(20-28)41(25-36-13-16-37(17-14-36,18-15-36)30-6-4-3-5-7-30)34(44)27-8-10-32(11-9-27)46-35(45)40-23-31(43)24-40/h12,19-22,26-27,30-32,43H,3-11,13-18,23-25H2,1-2H3
• InChIKey: RVDBYUCGWFUFLE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781227) is [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is CC(C)n1cc(-c2ccnc(N(CC34CCC(C5CCCCC5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c2)cn1.

What is the InChIKey of [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is RVDBYUCGWFUFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-26(2)42-22-29(21-39-42)28-12-19-38-33(20-28)41(25-36-13-16-37(17-14-36,18-15-36)30-6-4-3-5-7-30)34(44)27-8-10-32(11-9-27)46-35(45)40-23-31(43)24-40/h12,19-22,26-27,30-32,43H,3-11,13-18,23-25H2,1-2H3.

What are the key properties of [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 631.86 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-cyclohexyl-1-bicyclo[2.2.2]octanyl)methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).