N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

C32H42N2O4 — CID 10006833

About N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (PubChem CID 10006833) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• PubChem CID: 10006833
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• SMILES: COc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CCCN2CC2CC=CCC2)cc(OC)c1OC
• InChI: InChI=1S/C32H42N2O4/c1-24(18-25-12-7-5-8-13-25)21-34(23-28-16-11-17-33(28)22-26-14-9-6-10-15-26)32(35)27-19-29(36-2)31(38-4)30(20-27)37-3/h5-9,12-13,18-20,26,28H,10-11,14-17,21-23H2,1-4H3/b24-18+/t26?,28-/m0/s1
• InChIKey: FIXIOEHSSSLOSW-BRMNGHIPSA-N
• XLogP: 6.08
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
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-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The IUPAC name of N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (CID 10006833) is N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

What is the SMILES notation for N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The canonical SMILES for N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is COc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CCCN2CC2CC=CCC2)cc(OC)c1OC.

What is the InChIKey of N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The InChIKey is FIXIOEHSSSLOSW-BRMNGHIPSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-24(18-25-12-7-5-8-13-25)21-34(23-28-16-11-17-33(28)22-26-14-9-6-10-15-26)32(35)27-19-29(36-2)31(38-4)30(20-27)37-3/h5-9,12-13,18-20,26,28H,10-11,14-17,21-23H2,1-4H3/b24-18+/t26?,28-/m0/s1.

What are the key properties of N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide has a molecular weight of 518.70 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 10006833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).