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

C37H48N4O5 — CID 163602398

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

[4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (PubChem CID 163602398) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 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-methylazetidine-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-methylazetidine-1-carboxylate
• PubChem CID: 163602398
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
• SMILES: CCc1nc(-c2ccnc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(OC(=O)N4CC(C)C4)CC3)c2)co1
• InChI: InChI=1S/C37H48N4O5/c1-5-35-39-32(23-45-35)30-16-17-38-34(19-30)41(22-26-6-8-27(9-7-26)29-12-15-33(44-4)25(3)18-29)36(42)28-10-13-31(14-11-28)46-37(43)40-20-24(2)21-40/h12,15-19,23-24,26-28,31H,5-11,13-14,20-22H2,1-4H3
• InChIKey: MYNFUVYTUUPHIG-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 98.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methylazetidine-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-methylazetidine-1-carboxylate (CID 163602398) is [4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-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-methylazetidine-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-methylazetidine-1-carboxylate is CCc1nc(-c2ccnc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(OC(=O)N4CC(C)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-methylazetidine-1-carboxylate?

The InChIKey is MYNFUVYTUUPHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-5-35-39-32(23-45-35)30-16-17-38-34(19-30)41(22-26-6-8-27(9-7-26)29-12-15-33(44-4)25(3)18-29)36(42)28-10-13-31(14-11-28)46-37(43)40-20-24(2)21-40/h12,15-19,23-24,26-28,31H,5-11,13-14,20-22H2,1-4H3.

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-methylazetidine-1-carboxylate?

[4-[[4-(2-ethyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate has a molecular weight of 628.81 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylazetidine-1-carboxylate is sourced from PubChem (CID 163602398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).