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

C41H58N4O5 — CID 162781260

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

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781260) has the molecular formula C41H58N4O5 and a molecular weight of 686.94 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781260
• Molecular Formula: C41H58N4O5
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.44
• IUPAC Name: [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(C5CCN(C(C)C)CC5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C41H58N4O5/c1-28(2)43-21-12-30(13-22-43)32-11-20-42-37(24-32)45(38(47)31-5-8-35(9-6-31)50-39(48)44-25-34(46)26-44)27-40-14-17-41(18-15-40,19-16-40)33-7-10-36(49-4)29(3)23-33/h7,10-11,20,23-24,28,30-31,34-35,46H,5-6,8-9,12-19,21-22,25-27H2,1-4H3
• InChIKey: UWAHFHVGWTVZCV-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	6.98
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)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781260) is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

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

The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(C5CCN(C(C)C)CC5)ccn4)(CC2)CC3)cc1C.

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

The InChIKey is UWAHFHVGWTVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N4O5/c1-28(2)43-21-12-30(13-22-43)32-11-20-42-37(24-32)45(38(47)31-5-8-35(9-6-31)50-39(48)44-25-34(46)26-44)27-40-14-17-41(18-15-40,19-16-40)33-7-10-36(49-4)29(3)23-33/h7,10-11,20,23-24,28,30-31,34-35,46H,5-6,8-9,12-19,21-22,25-27H2,1-4H3.

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

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 686.94 g/mol, XLogP of 6.98, 9 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)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).