(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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

C39H45N3O6 — CID 23874309

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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23874309) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23874309
• Molecular Formula: C39H45N3O6
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.33
• 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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccc(N2CCCCCCC2=O)cc1
• InChI: InChI=1S/C39H45N3O6/c1-27(10-9-14-37(45)41-25-30-12-7-6-11-29(30)22-32(41)26-43)39(47)34-23-33(48-2)19-20-35(34)42(38(39)46)24-28-15-17-31(18-16-28)40-21-8-4-3-5-13-36(40)44/h6-7,9-12,15-20,23,27,32,43,47H,3-5,8,13-14,21-22,24-26H2,1-2H3/b10-9+/t27-,32-,39+/m0/s1
• InChIKey: RTXBSYISXACMHW-HMLHJYTNSA-N
• XLogP: 5.25
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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)-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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23874309) 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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N2Cc1ccc(N2CCCCCCC2=O)cc1.

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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is RTXBSYISXACMHW-HMLHJYTNSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-27(10-9-14-37(45)41-25-30-12-7-6-11-29(30)22-32(41)26-43)39(47)34-23-33(48-2)19-20-35(34)42(38(39)46)24-28-15-17-31(18-16-28)40-21-8-4-3-5-13-36(40)44/h6-7,9-12,15-20,23,27,32,43,47H,3-5,8,13-14,21-22,24-26H2,1-2H3/b10-9+/t27-,32-,39+/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-[[4-(2-oxoazocan-1-yl)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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 651.80 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23874309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).