1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one

C42H36N4O7 — CID 23817753

About 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one

1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one (PubChem CID 23817753) has the molecular formula C42H36N4O7 and a molecular weight of 708.77 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one
• PubChem CID: 23817753
• Molecular Formula: C42H36N4O7
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.26
• IUPAC Name: 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C42H36N4O7/c1-26(7-4-14-38(48)43-24-30-9-3-2-8-29(30)21-33(43)25-47)42(51)35-22-32(46(52)53)19-20-36(35)44(41(42)50)23-27-15-17-31(18-16-27)45-37-13-6-11-28-10-5-12-34(39(28)37)40(45)49/h2-13,15-20,22,26,33,47,51H,14,21,23-25H2,1H3/b7-4+/t26-,33-,42+/m0/s1
• InChIKey: ZPYICKGNYLCIIE-PMBLTQLUSA-N
• XLogP: 6.30
• TPSA: 144.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one?

The IUPAC name of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one (CID 23817753) is 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one?

The canonical SMILES for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one?

The InChIKey is ZPYICKGNYLCIIE-PMBLTQLUSA-N. The full InChI is InChI=1S/C42H36N4O7/c1-26(7-4-14-38(48)43-24-30-9-3-2-8-29(30)21-33(43)25-47)42(51)35-22-32(46(52)53)19-20-36(35)44(41(42)50)23-27-15-17-31(18-16-27)45-37-13-6-11-28-10-5-12-34(39(28)37)40(45)49/h2-13,15-20,22,26,33,47,51H,14,21,23-25H2,1H3/b7-4+/t26-,33-,42+/m0/s1.

What are the key properties of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one?

1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one has a molecular weight of 708.77 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-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]benzo[cd]indol-2-one is sourced from PubChem (CID 23817753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).