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

C43H42N6O5 — CID 23846258

IUPAC1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(N3C(=O)CCc4ccccc43)cc21
InChIInChI=1S/C43H42N6O5/c1-29(9-6-7-23-46-28-33(22-24-50)44-45-46)43(54)36-26-35(49-38-15-5-3-12-32(38)17-21-41(49)52)18-19-39(36)47(42(43)53)27-30-10-8-13-34(25-30)48-37-14-4-2-11-31(37)16-20-40(48)51/h2-6,8-15,18-19,25-26,28-29,50,54H,7,16-17,20-24,27H2,1H3/b9-6+/t29-,43+/m1/s1
InChIKeyOPBNSFGWPJIRQI-SEKOQOOUSA-N
MW722.85 g/mol
LogP6.05
Rot. Bonds11

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

1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 23846258) has the molecular formula C43H42N6O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
PubChem CID23846258
Molecular FormulaC43H42N6O5
Molecular Weight722.85 g/mol
Exact Mass722.32
IUPAC Name1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(N3C(=O)CCc4ccccc43)cc21
InChIInChI=1S/C43H42N6O5/c1-29(9-6-7-23-46-28-33(22-24-50)44-45-46)43(54)36-26-35(49-38-15-5-3-12-32(38)17-21-41(49)52)18-19-39(36)47(42(43)53)27-30-10-8-13-34(25-30)48-37-14-4-2-11-31(37)16-20-40(48)51/h2-6,8-15,18-19,25-26,28-29,50,54H,7,16-17,20-24,27H2,1H3/b9-6+/t29-,43+/m1/s1
InChIKeyOPBNSFGWPJIRQI-SEKOQOOUSA-N
XLogP6.05
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
CID 23985895
1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
CID 23846311
1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23930082
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23985743
3-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]indol-5-yl]-1,3-oxazolidin-2-one
CID 23874207
(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
CID 23789007
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
CID 23846487
(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one
CID 23846488
1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23874350
3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one
CID 23817819
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23874353
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23846409

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one (CID 23846258) is 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc(N3C(=O)CCc4ccccc43)cc21.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is OPBNSFGWPJIRQI-SEKOQOOUSA-N. The full InChI is InChI=1S/C43H42N6O5/c1-29(9-6-7-23-46-28-33(22-24-50)44-45-46)43(54)36-26-35(49-38-15-5-3-12-32(38)17-21-41(49)52)18-19-39(36)47(42(43)53)27-30-10-8-13-34(25-30)48-37-14-4-2-11-31(37)16-20-40(48)51/h2-6,8-15,18-19,25-26,28-29,50,54H,7,16-17,20-24,27H2,1H3/b9-6+/t29-,43+/m1/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one?
1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 722.85 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23846258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).