2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one

C47H40N6O6 — CID 23788793

About 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one

2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one (PubChem CID 23788793) has the molecular formula C47H40N6O6 and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one
• PubChem CID: 23788793
• Molecular Formula: C47H40N6O6
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.30
• IUPAC Name: 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one
• SMILES: C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(-n3ncc4ccccc4c3=O)cc2)c2ccc(-n3ncc4ccccc4c3=O)cc21
• InChI: InChI=1S/C47H40N6O6/c1-30(9-8-16-43(55)50-28-35-13-3-2-10-32(35)23-38(50)29-54)47(59)41-24-37(53-45(57)40-15-7-5-12-34(40)26-49-53)21-22-42(41)51(46(47)58)27-31-17-19-36(20-18-31)52-44(56)39-14-6-4-11-33(39)25-48-52/h2-15,17-22,24-26,30,38,54,59H,16,23,27-29H2,1H3/b9-8+/t30-,38+,47+/m1/s1
• InChIKey: ISNQAXBMHWXEQJ-AMMBUWEBSA-N
• XLogP: 5.35
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one?

The IUPAC name of 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one (CID 23788793) is 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one.

What is the SMILES notation for 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one?

The canonical SMILES for 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(-n3ncc4ccccc4c3=O)cc2)c2ccc(-n3ncc4ccccc4c3=O)cc21.

What is the InChIKey of 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one?

The InChIKey is ISNQAXBMHWXEQJ-AMMBUWEBSA-N. The full InChI is InChI=1S/C47H40N6O6/c1-30(9-8-16-43(55)50-28-35-13-3-2-10-32(35)23-38(50)29-54)47(59)41-24-37(53-45(57)40-15-7-5-12-34(40)26-49-53)21-22-42(41)51(46(47)58)27-31-17-19-36(20-18-31)52-44(56)39-14-6-4-11-33(39)25-48-52/h2-15,17-22,24-26,30,38,54,59H,16,23,27-29H2,1H3/b9-8+/t30-,38+,47+/m1/s1.

What are the key properties of 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one?

2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one has a molecular weight of 784.87 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23788793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).