[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C41H53N5O5 — CID 162781264

About [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781264) has the molecular formula C41H53N5O5 and a molecular weight of 695.90 g/mol. Its IUPAC name is [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781264
• Molecular Formula: C41H53N5O5
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.40
• IUPAC Name: [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(Cc4ccc(-c5cnn(C6(C)CCC6)c5)nc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C
• InChI: InChI=1S/C41H53N5O5/c1-27-21-31(8-12-35(27)50-3)41-18-15-40(16-19-41,17-20-41)22-29-7-11-34(30-23-42-46(24-30)39(2)13-4-14-39)43-36(29)44-37(48)28-5-9-33(10-6-28)51-38(49)45-25-32(47)26-45/h7-8,11-12,21,23-24,28,32-33,47H,4-6,9-10,13-20,22,25-26H2,1-3H3,(H,43,44,48)
• InChIKey: XVFFQTBFEVMVAK-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781264) is [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(Cc4ccc(-c5cnn(C6(C)CCC6)c5)nc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1C.

What is the InChIKey of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is XVFFQTBFEVMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O5/c1-27-21-31(8-12-35(27)50-3)41-18-15-40(16-19-41,17-20-41)22-29-7-11-34(30-23-42-46(24-30)39(2)13-4-14-39)43-36(29)44-37(48)28-5-9-33(10-6-28)51-38(49)45-25-32(47)26-45/h7-8,11-12,21,23-24,28,32-33,47H,4-6,9-10,13-20,22,25-26H2,1-3H3,(H,43,44,48).

What are the key properties of [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-[1-(1-methylcyclobutyl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).