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

C35H37N3O5 — CID 23930324

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one (PubChem CID 23930324) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one.

Molecular Properties

• Compound Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one
• PubChem CID: 23930324
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCCC3=O)cc21
• InChI: InChI=1S/C35H37N3O5/c1-24(9-7-14-33(41)37-22-27-13-6-5-12-26(27)19-29(37)23-39)35(43)30-20-28(36-18-8-15-32(36)40)16-17-31(30)38(34(35)42)21-25-10-3-2-4-11-25/h2-7,9-13,16-17,20,24,29,39,43H,8,14-15,18-19,21-23H2,1H3/b9-7+/t24-,29-,35+/m0/s1
• InChIKey: UWMNMAVSRQBUDY-LGDQSRKLSA-N
• XLogP: 4.08
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.08
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 (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one?

The IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one (CID 23930324) is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one.

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

The canonical SMILES for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCCC3=O)cc21.

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

The InChIKey is UWMNMAVSRQBUDY-LGDQSRKLSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-24(9-7-14-33(41)37-22-27-13-6-5-12-26(27)19-29(37)23-39)35(43)30-20-28(36-18-8-15-32(36)40)16-17-31(30)38(34(35)42)21-25-10-3-2-4-11-25/h2-7,9-13,16-17,20,24,29,39,43H,8,14-15,18-19,21-23H2,1H3/b9-7+/t24-,29-,35+/m0/s1.

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one has a molecular weight of 579.70 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)indol-2-one is sourced from PubChem (CID 23930324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).