N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

C29H50N4O2 — CID 163124896

About N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 163124896) has the molecular formula C29H50N4O2 and a molecular weight of 486.75 g/mol. Its IUPAC name is N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
• PubChem CID: 163124896
• Molecular Formula: C29H50N4O2
• Molecular Weight: 486.75 g/mol
• Exact Mass: 486.39
• IUPAC Name: N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
• SMILES: CC1=CC(CNC(=O)C2CCCCC2)C(C(C)C)CC1CC(=O)N1CCN(C2CCCCN2)CC1
• InChI: InChI=1S/C29H50N4O2/c1-21(2)26-18-24(22(3)17-25(26)20-31-29(35)23-9-5-4-6-10-23)19-28(34)33-15-13-32(14-16-33)27-11-7-8-12-30-27/h17,21,23-27,30H,4-16,18-20H2,1-3H3,(H,31,35)
• InChIKey: DNKICIRKPLCWIO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (CID 163124896) is N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is CC1=CC(CNC(=O)C2CCCCC2)C(C(C)C)CC1CC(=O)N1CCN(C2CCCCN2)CC1.

What is the InChIKey of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The InChIKey is DNKICIRKPLCWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O2/c1-21(2)26-18-24(22(3)17-25(26)20-31-29(35)23-9-5-4-6-10-23)19-28(34)33-15-13-32(14-16-33)27-11-7-8-12-30-27/h17,21,23-27,30H,4-16,18-20H2,1-3H3,(H,31,35).

What are the key properties of N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 486.75 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 163124896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).