ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate

C24H26N4O4 — CID 50800491

IUPACethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3nc4c(cc3c2=O)CCCC4)cc1
InChIInChI=1S/C24H26N4O4/c1-3-20(22(29)26-17-11-9-15(10-12-17)24(31)32-4-2)28-14-25-21-18(23(28)30)13-16-7-5-6-8-19(16)27-21/h9-14,20H,3-8H2,1-2H3,(H,26,29)
InChIKeyBYMPZTFEDUWCNK-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate

ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate (PubChem CID 50800491) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate
PubChem CID50800491
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Nameethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3nc4c(cc3c2=O)CCCC4)cc1
InChIInChI=1S/C24H26N4O4/c1-3-20(22(29)26-17-11-9-15(10-12-17)24(31)32-4-2)28-14-25-21-18(23(28)30)13-16-7-5-6-8-19(16)27-21/h9-14,20H,3-8H2,1-2H3,(H,26,29)
InChIKeyBYMPZTFEDUWCNK-UHFFFAOYSA-N
XLogP3.44
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-(3-methoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
CID 92875580
(2R)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)-N-propylbutanamide
CID 92875626
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
CID 92892791
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
methyl 4-[[(2S)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoyl]amino]benzoate
CID 94069521
N-(2-ethylphenyl)-N-methyl-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577837
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate
CID 3026437
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 41107069
ethyl 1-phenyl-5,6,7,8-tetrahydropyrazolo[5,4-b]quinoline-3-carboxylate
CID 46197405
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate (CID 50800491) is ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3nc4c(cc3c2=O)CCCC4)cc1.
What is the InChIKey of ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate?
The InChIKey is BYMPZTFEDUWCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-20(22(29)26-17-11-9-15(10-12-17)24(31)32-4-2)28-14-25-21-18(23(28)30)13-16-7-5-6-8-19(16)27-21/h9-14,20H,3-8H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate?
ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate has a molecular weight of 434.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 50800491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).