ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate

C19H19N3O4 — CID 27878273

IUPACethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C19H19N3O4/c1-2-26-19(25)11-8-6-10(7-9-11)14-15-12(4-3-5-13(15)23)20-17-16(14)18(24)22-21-17/h6-9,14H,2-5H2,1H3,(H3,20,21,22,24)/t14-/m0/s1
InChIKeyBWBRWFMEOQBREX-AWEZNQCLSA-N
MW353.38 g/mol
LogP2.44
Rot. Bonds3

About ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate

ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate (PubChem CID 27878273) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate
PubChem CID27878273
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C19H19N3O4/c1-2-26-19(25)11-8-6-10(7-9-11)14-15-12(4-3-5-13(15)23)20-17-16(14)18(24)22-21-17/h6-9,14H,2-5H2,1H3,(H3,20,21,22,24)/t14-/m0/s1
InChIKeyBWBRWFMEOQBREX-AWEZNQCLSA-N
XLogP2.44
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate with MolForge

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Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
methyl 4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)benzoate
CID 2951529
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 748524
(5R)-5-(4-methylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881073
ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123195
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548977
ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3339437
2-ethylsulfanylethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864435
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091
(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate?
The IUPAC name of ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate (CID 27878273) is ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate is CCOC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1.
What is the InChIKey of ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate?
The InChIKey is BWBRWFMEOQBREX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-26-19(25)11-8-6-10(7-9-11)14-15-12(4-3-5-13(15)23)20-17-16(14)18(24)22-21-17/h6-9,14H,2-5H2,1H3,(H3,20,21,22,24)/t14-/m0/s1.
What are the key properties of ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate?
ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate is sourced from PubChem (CID 27878273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).