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

C41H49BrN4O7 — CID 23985957

IUPAC1-[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
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3CCC[C@H]3CO)c3cc(Br)ccc32)cc1
InChIInChI=1S/C41H49BrN4O7/c1-3-53-33-16-18-36-29(22-33)23-35(43-19-4-5-21-47)39(50)46(36)31-14-11-28(12-15-31)25-45-37-17-13-30(42)24-34(37)41(52,40(45)51)27(2)8-6-10-38(49)44-20-7-9-32(44)26-48/h6,8,11-18,22,24,27,32,35,43,47-48,52H,3-5,7,9-10,19-21,23,25-26H2,1-2H3/b8-6+/t27-,32+,35?,41+/m1/s1
InChIKeyDEHFVOQYQQTANV-MPYABKEUSA-N
MW789.77 g/mol
LogP5.10
Rot. Bonds15

About 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

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 (PubChem CID 23985957) has the molecular formula C41H49BrN4O7 and a molecular weight of 789.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID23985957
Molecular FormulaC41H49BrN4O7
Molecular Weight789.77 g/mol
Exact Mass788.28
IUPAC Name1-[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
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3CCC[C@H]3CO)c3cc(Br)ccc32)cc1
InChIInChI=1S/C41H49BrN4O7/c1-3-53-33-16-18-36-29(22-33)23-35(43-19-4-5-21-47)39(50)46(36)31-14-11-28(12-15-31)25-45-37-17-13-30(42)24-34(37)41(52,40(45)51)27(2)8-6-10-38(49)44-20-7-9-32(44)26-48/h6,8,11-18,22,24,27,32,35,43,47-48,52H,3-5,7,9-10,19-21,23,25-26H2,1-2H3/b8-6+/t27-,32+,35?,41+/m1/s1
InChIKeyDEHFVOQYQQTANV-MPYABKEUSA-N
XLogP5.10
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.77
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
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
(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23874321
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
(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
(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
CID 23930188
(3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23787661
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3CCC[C@H]3CO)c3cc(Br)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is DEHFVOQYQQTANV-MPYABKEUSA-N. The full InChI is InChI=1S/C41H49BrN4O7/c1-3-53-33-16-18-36-29(22-33)23-35(43-19-4-5-21-47)39(50)46(36)31-14-11-28(12-15-31)25-45-37-17-13-30(42)24-34(37)41(52,40(45)51)27(2)8-6-10-38(49)44-20-7-9-32(44)26-48/h6,8,11-18,22,24,27,32,35,43,47-48,52H,3-5,7,9-10,19-21,23,25-26H2,1-2H3/b8-6+/t27-,32+,35?,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 789.77 g/mol, XLogP of 5.10, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23985957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).