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

C38H39N3O7 — CID 23759926

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

(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (PubChem CID 23759926) has the molecular formula C38H39N3O7 and a molecular weight of 649.74 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• PubChem CID: 23759926
• Molecular Formula: C38H39N3O7
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.28
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1cccc(-n2cccc(OC)c2=O)c1
• InChI: InChI=1S/C38H39N3O7/c1-25(9-6-15-35(43)40-23-28-12-5-4-11-27(28)20-30(40)24-42)38(46)32-21-31(47-2)16-17-33(32)41(37(38)45)22-26-10-7-13-29(19-26)39-18-8-14-34(48-3)36(39)44/h4-14,16-19,21,25,30,42,46H,15,20,22-24H2,1-3H3/b9-6+/t25-,30-,38+/m0/s1
• InChIKey: ORHNOIWSEHMRRG-YPJRCBQHSA-N
• XLogP: 4.12
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (CID 23759926) is (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1cccc(-n2cccc(OC)c2=O)c1.

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

The InChIKey is ORHNOIWSEHMRRG-YPJRCBQHSA-N. The full InChI is InChI=1S/C38H39N3O7/c1-25(9-6-15-35(43)40-23-28-12-5-4-11-27(28)20-30(40)24-42)38(46)32-21-31(47-2)16-17-33(32)41(37(38)45)22-26-10-7-13-29(19-26)39-18-8-14-34(48-3)36(39)44/h4-14,16-19,21,25,30,42,46H,15,20,22-24H2,1-3H3/b9-6+/t25-,30-,38+/m0/s1.

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

(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one has a molecular weight of 649.74 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23759926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).