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

C28H49N5O2 — CID 163145946

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

N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 163145946) has the molecular formula C28H49N5O2 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 163145946
• Molecular Formula: C28H49N5O2
• Molecular Weight: 487.73 g/mol
• Exact Mass: 487.39
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
• SMILES: CC1=C[C@@H](CNC(=O)C2CCNCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2CCCCN2)CC1
• InChI: InChI=1S/C28H49N5O2/c1-20(2)25-17-23(21(3)16-24(25)19-31-28(35)22-7-10-29-11-8-22)18-27(34)33-14-12-32(13-15-33)26-6-4-5-9-30-26/h16,20,22-26,29-30H,4-15,17-19H2,1-3H3,(H,31,35)/t23-,24-,25-,26?/m0/s1
• InChIKey: ZAARRHZHPSNITQ-SWFVVNKBSA-N
• XLogP: 2.59
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide (CID 163145946) is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide is CC1=C[C@@H](CNC(=O)C2CCNCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2CCCCN2)CC1.

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

The InChIKey is ZAARRHZHPSNITQ-SWFVVNKBSA-N. The full InChI is InChI=1S/C28H49N5O2/c1-20(2)25-17-23(21(3)16-24(25)19-31-28(35)22-7-10-29-11-8-22)18-27(34)33-14-12-32(13-15-33)26-6-4-5-9-30-26/h16,20,22-26,29-30H,4-15,17-19H2,1-3H3,(H,31,35)/t23-,24-,25-,26?/m0/s1.

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

N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 487.73 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 163145946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).