N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide

C27H39N3O4 — CID 38026931

About N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide (PubChem CID 38026931) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide
• PubChem CID: 38026931
• Molecular Formula: C27H39N3O4
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.29
• IUPAC Name: N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@H]2C(C)C)cc1
• InChI: InChI=1S/C27H39N3O4/c1-18(2)25-15-22(16-26(32)30-12-10-29(11-13-30)20(4)31)19(3)14-23(25)17-28-27(33)21-6-8-24(34-5)9-7-21/h6-9,14,18,22-23,25H,10-13,15-17H2,1-5H3,(H,28,33)/t22-,23-,25-/m0/s1
• InChIKey: SKVCXMRGTYXZNK-LSQMVHIFSA-N
• XLogP: 3.36
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide (CID 38026931) is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide?

The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@H]2C(C)C)cc1.

What is the InChIKey of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide?

The InChIKey is SKVCXMRGTYXZNK-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-18(2)25-15-22(16-26(32)30-12-10-29(11-13-30)20(4)31)19(3)14-23(25)17-28-27(33)21-6-8-24(34-5)9-7-21/h6-9,14,18,22-23,25H,10-13,15-17H2,1-5H3,(H,28,33)/t22-,23-,25-/m0/s1.

What are the key properties of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide?

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide has a molecular weight of 469.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 38026931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).