[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate

C41H55N5O4 — CID 135330176

About [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate (PubChem CID 135330176) has the molecular formula C41H55N5O4 and a molecular weight of 681.92 g/mol. Its IUPAC name is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
• PubChem CID: 135330176
• Molecular Formula: C41H55N5O4
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.43
• IUPAC Name: [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
• InChI: InChI=1S/C41H55N5O4/c1-28-20-34(14-19-39(28)49-4)31-10-8-29(9-11-31)26-45(37-7-5-6-33(21-37)35-22-42-46(27-35)36-15-16-36)40(47)32-12-17-38(18-13-32)50-41(48)44-24-30(25-44)23-43(2)3/h5-7,14,19-22,27,29-32,36,38H,8-13,15-18,23-26H2,1-4H3
• InChIKey: DUENFHAZNHXPID-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?

The IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate (CID 135330176) is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate.

What is the SMILES notation for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?

The canonical SMILES for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.

What is the InChIKey of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?

The InChIKey is DUENFHAZNHXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O4/c1-28-20-34(14-19-39(28)49-4)31-10-8-29(9-11-31)26-45(37-7-5-6-33(21-37)35-22-42-46(27-35)36-15-16-36)40(47)32-12-17-38(18-13-32)50-41(48)44-24-30(25-44)23-43(2)3/h5-7,14,19-22,27,29-32,36,38H,8-13,15-18,23-26H2,1-4H3.

What are the key properties of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate?

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate has a molecular weight of 681.92 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 135330176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).