[4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate

C38H50N6O4 — CID 166959746

About [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate

[4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate (PubChem CID 166959746) has the molecular formula C38H50N6O4 and a molecular weight of 654.86 g/mol. Its IUPAC name is [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate
• PubChem CID: 166959746
• Molecular Formula: C38H50N6O4
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.39
• IUPAC Name: [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate
• SMILES: C=C(/C=C\C(OC)=C(/C)C#N)C1CCC(CN(C(=O)C2CCC(OC(=O)N3CCC3)CC2)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1
• InChI: InChI=1S/C38H50N6O4/c1-26(2)44-25-33(23-41-44)32-17-18-40-36(21-32)43(37(45)31-12-14-34(15-13-31)48-38(46)42-19-6-20-42)24-29-8-10-30(11-9-29)27(3)7-16-35(47-5)28(4)22-39/h7,16-18,21,23,25-26,29-31,34H,3,6,8-15,19-20,24H2,1-2,4-5H3/b16-7-,35-28-
• InChIKey: BIMLCWRQSUDEDU-KYFOZHHVSA-N
• XLogP: 7.62
• TPSA: 113.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate?

The IUPAC name of [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate (CID 166959746) is [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate?

The canonical SMILES for [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate is C=C(/C=C\C(OC)=C(/C)C#N)C1CCC(CN(C(=O)C2CCC(OC(=O)N3CCC3)CC2)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.

What is the InChIKey of [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate?

The InChIKey is BIMLCWRQSUDEDU-KYFOZHHVSA-N. The full InChI is InChI=1S/C38H50N6O4/c1-26(2)44-25-33(23-41-44)32-17-18-40-36(21-32)43(37(45)31-12-14-34(15-13-31)48-38(46)42-19-6-20-42)24-29-8-10-30(11-9-29)27(3)7-16-35(47-5)28(4)22-39/h7,16-18,21,23,25-26,29-31,34H,3,6,8-15,19-20,24H2,1-2,4-5H3/b16-7-,35-28-.

What are the key properties of [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate?

[4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate has a molecular weight of 654.86 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(3Z,5Z)-6-cyano-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] azetidine-1-carboxylate is sourced from PubChem (CID 166959746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).