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

C41H39ClN4O5 — CID 23817748

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

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23817748) has the molecular formula C41H39ClN4O5 and a molecular weight of 703.24 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23817748
• Molecular Formula: C41H39ClN4O5
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.26
• IUPAC Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C41H39ClN4O5/c1-27(8-7-13-38(48)44-25-31-12-6-5-11-30(31)22-34(44)26-47)41(51)35-23-32(42)16-20-37(35)45(40(41)50)24-28-14-17-33(18-15-28)46-39(49)21-19-36(43-46)29-9-3-2-4-10-29/h2-12,14-18,20,23,27,34,47,51H,13,19,21-22,24-26H2,1H3/b8-7+/t27-,34-,41+/m0/s1
• InChIKey: FQEXLVIDSCALEE-YQLCZCAUSA-N
• XLogP: 6.13
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	6.13
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)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (CID 23817748) is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(Cl)cc21.

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

The InChIKey is FQEXLVIDSCALEE-YQLCZCAUSA-N. The full InChI is InChI=1S/C41H39ClN4O5/c1-27(8-7-13-38(48)44-25-31-12-6-5-11-30(31)22-34(44)26-47)41(51)35-23-32(42)16-20-37(35)45(40(41)50)24-28-14-17-33(18-15-28)46-39(49)21-19-36(43-46)29-9-3-2-4-10-29/h2-12,14-18,20,23,27,34,47,51H,13,19,21-22,24-26H2,1H3/b8-7+/t27-,34-,41+/m0/s1.

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

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 703.24 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23817748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).