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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one

C39H35N5O7 — CID 23760032

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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one (PubChem CID 23760032) has the molecular formula C39H35N5O7 and a molecular weight of 685.74 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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one
• PubChem CID: 23760032
• Molecular Formula: C39H35N5O7
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.25
• 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]-5-nitro-2-oxoindol-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([N+](=O)[O-])cc21
• InChI: InChI=1S/C39H35N5O7/c1-25(7-6-12-36(46)41-23-29-10-3-2-8-27(29)19-32(41)24-45)39(49)34-20-31(44(50)51)17-18-35(34)42(38(39)48)22-26-13-15-30(16-14-26)43-37(47)33-11-5-4-9-28(33)21-40-43/h2-11,13-18,20-21,25,32,45,49H,12,19,22-24H2,1H3/b7-6+/t25-,32+,39+/m1/s1
• InChIKey: FGRIEOJBTMKJGD-DJKRMPKPSA-N
• XLogP: 4.56
• TPSA: 159.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one (CID 23760032) 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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-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([N+](=O)[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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one?

The InChIKey is FGRIEOJBTMKJGD-DJKRMPKPSA-N. The full InChI is InChI=1S/C39H35N5O7/c1-25(7-6-12-36(46)41-23-29-10-3-2-8-27(29)19-32(41)24-45)39(49)34-20-31(44(50)51)17-18-35(34)42(38(39)48)22-26-13-15-30(16-14-26)43-37(47)33-11-5-4-9-28(33)21-40-43/h2-11,13-18,20-21,25,32,45,49H,12,19,22-24H2,1H3/b7-6+/t25-,32+,39+/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]-5-nitro-2-oxoindol-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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one has a molecular weight of 685.74 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23760032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).