[4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C36H46N4O6 — CID 162781136

About [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781136) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781136
• Molecular Formula: C36H46N4O6
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.34
• IUPAC Name: [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: CCc1nc(-c2ccnc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c2)co1
• InChI: InChI=1S/C36H46N4O6/c1-4-34-38-31(22-45-34)28-15-16-37-33(18-28)40(19-24-5-7-25(8-6-24)27-11-14-32(44-3)23(2)17-27)35(42)26-9-12-30(13-10-26)46-36(43)39-20-29(41)21-39/h11,14-18,22,24-26,29-30,41H,4-10,12-13,19-21H2,1-3H3
• InChIKey: ZATBMBZYIIHXSZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781136) is [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is CCc1nc(-c2ccnc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c2)co1.

What is the InChIKey of [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is ZATBMBZYIIHXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-4-34-38-31(22-45-34)28-15-16-37-33(18-28)40(19-24-5-7-25(8-6-24)27-11-14-32(44-3)23(2)17-27)35(42)26-9-12-30(13-10-26)46-36(43)39-20-29(41)21-39/h11,14-18,22,24-26,29-30,41H,4-10,12-13,19-21H2,1-3H3.

What are the key properties of [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).