N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide

C32H36N2O5 — CID 23786967

About N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide

N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide (PubChem CID 23786967) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23786967
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc([C@@H](OC)[C@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)cc2)cc1
• InChI: InChI=1S/C32H36N2O5/c1-22(7-6-10-30(36)34-20-26-9-5-4-8-25(26)19-28(34)21-35)31(39-3)23-11-15-27(16-12-23)33-32(37)24-13-17-29(38-2)18-14-24/h4-9,11-18,22,28,31,35H,10,19-21H2,1-3H3,(H,33,37)/b7-6+/t22-,28+,31+/m1/s1
• InChIKey: JMUDYSHGUNJJEB-NCNPBMFSSA-N
• XLogP: 5.16
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide (CID 23786967) is N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc([C@@H](OC)[C@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)cc2)cc1.

What is the InChIKey of N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide?

The InChIKey is JMUDYSHGUNJJEB-NCNPBMFSSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-22(7-6-10-30(36)34-20-26-9-5-4-8-25(26)19-28(34)21-35)31(39-3)23-11-15-27(16-12-23)33-32(37)24-13-17-29(38-2)18-14-24/h4-9,11-18,22,28,31,35H,10,19-21H2,1-3H3,(H,33,37)/b7-6+/t22-,28+,31+/m1/s1.

What are the key properties of N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide?

N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide has a molecular weight of 528.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23786967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).