(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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one

C36H40N4O6 — CID 23930283

About (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one

(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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23930283) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23930283
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccc(N2CCNCC2=O)cc1
• InChI: InChI=1S/C36H40N4O6/c1-24(6-5-9-33(42)39-22-27-8-4-3-7-26(27)18-29(39)23-41)36(45)31-19-30(46-2)14-15-32(31)40(35(36)44)21-25-10-12-28(13-11-25)38-17-16-37-20-34(38)43/h3-8,10-15,19,24,29,37,41,45H,9,16-18,20-23H2,1-2H3/b6-5+/t24-,29+,36+/m1/s1
• InChIKey: IWZJZLVXJMQYFP-CHHLNJFLSA-N
• XLogP: 2.89
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.89
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 (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (CID 23930283) is (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

What is the SMILES notation for (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The canonical SMILES for (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccc(N2CCNCC2=O)cc1.

What is the InChIKey of (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is IWZJZLVXJMQYFP-CHHLNJFLSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-24(6-5-9-33(42)39-22-27-8-4-3-7-26(27)18-29(39)23-41)36(45)31-19-30(46-2)14-15-32(31)40(35(36)44)21-25-10-12-28(13-11-25)38-17-16-37-20-34(38)43/h3-8,10-15,19,24,29,37,41,45H,9,16-18,20-23H2,1-2H3/b6-5+/t24-,29+,36+/m1/s1.

What are the key properties of (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

(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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 624.74 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23930283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).