[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C38H47N5O5 — CID 135330097

About [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 135330097) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 135330097
• Molecular Formula: C38H47N5O5
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.36
• IUPAC Name: [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C#N
• InChI: InChI=1S/C38H47N5O5/c1-25(2)43-22-32(20-40-43)29-5-4-6-33(18-29)42(37(45)28-11-14-35(15-12-28)48-38(46)41-23-34(44)24-41)21-26-7-9-27(10-8-26)30-13-16-36(47-3)31(17-30)19-39/h4-6,13,16-18,20,22,25-28,34-35,44H,7-12,14-15,21,23-24H2,1-3H3
• InChIKey: BPHPEMZXVKAFIL-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 120.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 135330097) is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C#N.

What is the InChIKey of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is BPHPEMZXVKAFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-25(2)43-22-32(20-40-43)29-5-4-6-33(18-29)42(37(45)28-11-14-35(15-12-28)48-38(46)41-23-34(44)24-41)21-26-7-9-27(10-8-26)30-13-16-36(47-3)31(17-30)19-39/h4-6,13,16-18,20,22,25-28,34-35,44H,7-12,14-15,21,23-24H2,1-3H3.

What are the key properties of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 653.82 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 135330097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).