2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one

C47H40N8O5 — CID 23985727

IUPAC2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(-n3ncc4ccccc4c3=O)c2)c2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C47H40N8O5/c1-31(12-9-10-23-52-29-42(50-51-52)40(30-56)33-14-3-2-4-15-33)47(60)41-25-37(55-45(58)39-20-8-6-17-35(39)27-49-55)21-22-43(41)53(46(47)59)28-32-13-11-18-36(24-32)54-44(57)38-19-7-5-16-34(38)26-48-54/h2-9,11-22,24-27,29,31,40,56,60H,10,23,28,30H2,1H3/b12-9+/t31-,40?,47+/m0/s1
InChIKeyZTVGWVHXXBNFBU-HTYUHCDBSA-N
MW796.89 g/mol
LogP5.82
Rot. Bonds12

About 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one

2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one (PubChem CID 23985727) has the molecular formula C47H40N8O5 and a molecular weight of 796.89 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one
PubChem CID23985727
Molecular FormulaC47H40N8O5
Molecular Weight796.89 g/mol
Exact Mass796.31
IUPAC Name2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(-n3ncc4ccccc4c3=O)c2)c2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C47H40N8O5/c1-31(12-9-10-23-52-29-42(50-51-52)40(30-56)33-14-3-2-4-15-33)47(60)41-25-37(55-45(58)39-20-8-6-17-35(39)27-49-55)21-22-43(41)53(46(47)59)28-32-13-11-18-36(24-32)54-44(57)38-19-7-5-16-34(38)26-48-54/h2-9,11-22,24-27,29,31,40,56,60H,10,23,28,30H2,1H3/b12-9+/t31-,40?,47+/m0/s1
InChIKeyZTVGWVHXXBNFBU-HTYUHCDBSA-N
XLogP5.82
TPSA161.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one?
The IUPAC name of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one (CID 23985727) is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(-n3ncc4ccccc4c3=O)c2)c2ccc(-n3ncc4ccccc4c3=O)cc21.
What is the InChIKey of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one?
The InChIKey is ZTVGWVHXXBNFBU-HTYUHCDBSA-N. The full InChI is InChI=1S/C47H40N8O5/c1-31(12-9-10-23-52-29-42(50-51-52)40(30-56)33-14-3-2-4-15-33)47(60)41-25-37(55-45(58)39-20-8-6-17-35(39)27-49-55)21-22-43(41)53(46(47)59)28-32-13-11-18-36(24-32)54-44(57)38-19-7-5-16-34(38)26-48-54/h2-9,11-22,24-27,29,31,40,56,60H,10,23,28,30H2,1H3/b12-9+/t31-,40?,47+/m0/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one?
2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one has a molecular weight of 796.89 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one is sourced from PubChem (CID 23985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).