6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

C61H72N6O10 — CID 23930077

IUPAC6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3cc(N4C(=O)C(NCCCCO)Cc5cc(OCC)ccc54)ccc32)c1
InChIInChI=1S/C61H72N6O10/c1-4-76-49-21-24-54-44(32-49)34-52(62-26-8-10-28-68)58(72)66(54)46-18-13-15-41(30-46)37-65-56-23-20-47(67-55-25-22-50(77-5-2)33-45(55)35-53(59(67)73)63-27-9-11-29-69)36-51(56)61(75,60(65)74)40(3)14-12-19-57(71)64-38-43-17-7-6-16-42(43)31-48(64)39-70/h6-7,12-18,20-25,30,32-33,36,40,48,52-53,62-63,68-70,75H,4-5,8-11,19,26-29,31,34-35,37-39H2,1-3H3/b14-12+/t40-,48-,52?,53?,61+/m0/s1
InChIKeyGMIUHTUSCFVNJV-ZNMNSBEZSA-N
MW1049.28 g/mol
LogP6.65
Rot. Bonds23

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

6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (PubChem CID 23930077) has the molecular formula C61H72N6O10 and a molecular weight of 1049.28 g/mol. Its IUPAC name is 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
PubChem CID23930077
Molecular FormulaC61H72N6O10
Molecular Weight1049.28 g/mol
Exact Mass1048.53
IUPAC Name6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3cc(N4C(=O)C(NCCCCO)Cc5cc(OCC)ccc54)ccc32)c1
InChIInChI=1S/C61H72N6O10/c1-4-76-49-21-24-54-44(32-49)34-52(62-26-8-10-28-68)58(72)66(54)46-18-13-15-41(30-46)37-65-56-23-20-47(67-55-25-22-50(77-5-2)33-45(55)35-53(59(67)73)63-27-9-11-29-69)36-51(56)61(75,60(65)74)40(3)14-12-19-57(71)64-38-43-17-7-6-16-42(43)31-48(64)39-70/h6-7,12-18,20-25,30,32-33,36,40,48,52-53,62-63,68-70,75H,4-5,8-11,19,26-29,31,34-35,37-39H2,1-3H3/b14-12+/t40-,48-,52?,53?,61+/m0/s1
InChIKeyGMIUHTUSCFVNJV-ZNMNSBEZSA-N
XLogP6.65
TPSA204.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.28
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
CID 23760035
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23846492
1-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23985957
(E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23759893
(E,5S)-N-benzyl-5-[(3R)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1-phenylindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23846123
1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23902033
1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
CID 23930143
6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23901949
(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23759773
(3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23845875
(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
(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23759084

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (CID 23930077) is 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3cc(N4C(=O)C(NCCCCO)Cc5cc(OCC)ccc54)ccc32)c1.
What is the InChIKey of 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The InChIKey is GMIUHTUSCFVNJV-ZNMNSBEZSA-N. The full InChI is InChI=1S/C61H72N6O10/c1-4-76-49-21-24-54-44(32-49)34-52(62-26-8-10-28-68)58(72)66(54)46-18-13-15-41(30-46)37-65-56-23-20-47(67-55-25-22-50(77-5-2)33-45(55)35-53(59(67)73)63-27-9-11-29-69)36-51(56)61(75,60(65)74)40(3)14-12-19-57(71)64-38-43-17-7-6-16-42(43)31-48(64)39-70/h6-7,12-18,20-25,30,32-33,36,40,48,52-53,62-63,68-70,75H,4-5,8-11,19,26-29,31,34-35,37-39H2,1-3H3/b14-12+/t40-,48-,52?,53?,61+/m0/s1.
What are the key properties of 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 1049.28 g/mol, XLogP of 6.65, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-[(3R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).