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

C35H37ClN4O5 — CID 23788875

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

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23788875) has the molecular formula C35H37ClN4O5 and a molecular weight of 629.16 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23788875
• Molecular Formula: C35H37ClN4O5
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.25
• IUPAC Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C35H37ClN4O5/c1-23(5-4-8-32(42)39-21-26-7-3-2-6-25(26)17-29(39)22-41)35(45)30-18-27(36)11-14-31(30)40(34(35)44)20-24-9-12-28(13-10-24)38-16-15-37-19-33(38)43/h2-7,9-14,18,23,29,37,41,45H,8,15-17,19-22H2,1H3/b5-4+/t23-,29-,35+/m0/s1
• InChIKey: CJUSAEZKCZZRGZ-GAFPROTGSA-N
• XLogP: 3.54
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (CID 23788875) is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc(Cl)cc21.

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

The InChIKey is CJUSAEZKCZZRGZ-GAFPROTGSA-N. The full InChI is InChI=1S/C35H37ClN4O5/c1-23(5-4-8-32(42)39-21-26-7-3-2-6-25(26)17-29(39)22-41)35(45)30-18-27(36)11-14-31(30)40(34(35)44)20-24-9-12-28(13-10-24)38-16-15-37-19-33(38)43/h2-7,9-14,18,23,29,37,41,45H,8,15-17,19-22H2,1H3/b5-4+/t23-,29-,35+/m0/s1.

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

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 629.16 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23788875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).