2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one

C38H36N4O5 — CID 23817889

About 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one

2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one (PubChem CID 23817889) has the molecular formula C38H36N4O5 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one.

Molecular Properties

• Compound Name: 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one
• PubChem CID: 23817889
• Molecular Formula: C38H36N4O5
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(-n3[nH]c4ccccc4c3=O)cc21
• InChI: InChI=1S/C38H36N4O5/c1-25(10-9-17-35(44)40-23-28-14-6-5-13-27(28)20-30(40)24-43)38(47)32-21-29(42-36(45)31-15-7-8-16-33(31)39-42)18-19-34(32)41(37(38)46)22-26-11-3-2-4-12-26/h2-16,18-19,21,25,30,39,43,47H,17,20,22-24H2,1H3/b10-9+/t25-,30-,38+/m0/s1
• InChIKey: YDVXMXGFRDCOFI-RZLGADITSA-N
• XLogP: 4.58
• TPSA: 118.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one?

The IUPAC name of 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one (CID 23817889) is 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one.

What is the SMILES notation for 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one?

The canonical SMILES for 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(-n3[nH]c4ccccc4c3=O)cc21.

What is the InChIKey of 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one?

The InChIKey is YDVXMXGFRDCOFI-RZLGADITSA-N. The full InChI is InChI=1S/C38H36N4O5/c1-25(10-9-17-35(44)40-23-28-14-6-5-13-27(28)20-30(40)24-43)38(47)32-21-29(42-36(45)31-15-7-8-16-33(31)39-42)18-19-34(32)41(37(38)46)22-26-11-3-2-4-12-26/h2-16,18-19,21,25,30,39,43,47H,17,20,22-24H2,1H3/b10-9+/t25-,30-,38+/m0/s1.

What are the key properties of 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one?

2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one has a molecular weight of 628.73 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-1H-indazol-3-one is sourced from PubChem (CID 23817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).