1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one

C39H37N3O5 — CID 23930082

About 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one

1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 23930082) has the molecular formula C39H37N3O5 and a molecular weight of 627.74 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
• PubChem CID: 23930082
• Molecular Formula: C39H37N3O5
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.27
• IUPAC Name: 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
• SMILES: C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(N3C(=O)CCc4ccccc43)cc21
• InChI: InChI=1S/C39H37N3O5/c1-26(9-6-7-22-43)39(47)32-24-31(42-34-15-5-3-12-29(34)17-21-37(42)45)18-19-35(32)40(38(39)46)25-27-10-8-13-30(23-27)41-33-14-4-2-11-28(33)16-20-36(41)44/h2-6,8-15,18-19,23-24,26,43,47H,7,16-17,20-22,25H2,1H3/b9-6+/t26-,39+/m1/s1
• InChIKey: LIRQTZKEFQYNKZ-VFUURLDRSA-N
• XLogP: 6.22
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one (CID 23930082) is 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(N3C(=O)CCc4ccccc43)cc21.

What is the InChIKey of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?

The InChIKey is LIRQTZKEFQYNKZ-VFUURLDRSA-N. The full InChI is InChI=1S/C39H37N3O5/c1-26(9-6-7-22-43)39(47)32-24-31(42-34-15-5-3-12-29(34)17-21-37(42)45)18-19-35(32)40(38(39)46)25-27-10-8-13-30(23-27)41-33-14-4-2-11-28(33)16-20-36(41)44/h2-6,8-15,18-19,23-24,26,43,47H,7,16-17,20-22,25H2,1H3/b9-6+/t26-,39+/m1/s1.

What are the key properties of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?

1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 627.74 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).