N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

C40H41N3O7 — CID 23760039

About N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23760039) has the molecular formula C40H41N3O7 and a molecular weight of 675.78 g/mol. Its IUPAC name is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23760039
• Molecular Formula: C40H41N3O7
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.29
• IUPAC Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(OC)ccc43)c2)cc1
• InChI: InChI=1S/C40H41N3O7/c1-26(8-6-13-37(45)42-24-30-11-5-4-10-29(30)21-32(42)25-44)40(48)35-22-34(50-3)18-19-36(35)43(39(40)47)23-27-9-7-12-31(20-27)41-38(46)28-14-16-33(49-2)17-15-28/h4-12,14-20,22,26,32,44,48H,13,21,23-25H2,1-3H3,(H,41,46)/b8-6+/t26-,32+,40+/m1/s1
• InChIKey: BFBQPVQJJDUXCN-IHRZQIJPSA-N
• XLogP: 5.22
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23760039) is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(OC)ccc43)c2)cc1.

What is the InChIKey of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is BFBQPVQJJDUXCN-IHRZQIJPSA-N. The full InChI is InChI=1S/C40H41N3O7/c1-26(8-6-13-37(45)42-24-30-11-5-4-10-29(30)21-32(42)25-44)40(48)35-22-34(50-3)18-19-36(35)43(39(40)47)23-27-9-7-12-31(20-27)41-38(46)28-14-16-33(49-2)17-15-28/h4-12,14-20,22,26,32,44,48H,13,21,23-25H2,1-3H3,(H,41,46)/b8-6+/t26-,32+,40+/m1/s1.

What are the key properties of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 675.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23760039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).