1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

C46H52N4O7 — CID 23846492

About 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (PubChem CID 23846492) has the molecular formula C46H52N4O7 and a molecular weight of 772.94 g/mol. Its IUPAC name is 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• PubChem CID: 23846492
• Molecular Formula: C46H52N4O7
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.38
• IUPAC Name: 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C46H52N4O7/c1-3-57-38-19-21-41-35(25-38)26-40(47-22-9-10-23-51)44(54)50(41)36-18-20-42-39(27-36)46(56,45(55)49(42)28-32-13-5-4-6-14-32)31(2)12-11-17-43(53)48-29-34-16-8-7-15-33(34)24-37(48)30-52/h4-8,11-16,18-21,25,27,31,37,40,47,51-52,56H,3,9-10,17,22-24,26,28-30H2,1-2H3/b12-11+/t31-,37-,40?,46+/m0/s1
• InChIKey: XUFYCOBUMXREQL-HGPDBIMBSA-N
• XLogP: 5.30
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (CID 23846492) is 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccccc1.

What is the InChIKey of 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The InChIKey is XUFYCOBUMXREQL-HGPDBIMBSA-N. The full InChI is InChI=1S/C46H52N4O7/c1-3-57-38-19-21-41-35(25-38)26-40(47-22-9-10-23-51)44(54)50(41)36-18-20-42-39(27-36)46(56,45(55)49(42)28-32-13-5-4-6-14-32)31(2)12-11-17-43(53)48-29-34-16-8-7-15-33(34)24-37(48)30-52/h4-8,11-16,18-21,25,27,31,37,40,47,51-52,56H,3,9-10,17,22-24,26,28-30H2,1-2H3/b12-11+/t31-,37-,40?,46+/m0/s1.

What are the key properties of 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 772.94 g/mol, XLogP of 5.30, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23846492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).