methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate

C20H20N4O4 — CID 23942086

IUPACmethyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)N(NC(C)=O)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11(25)23-24-15-4-3-5-16(26)18(15)17(14(10-21)19(24)22)12-6-8-13(9-7-12)20(27)28-2/h6-9,17H,3-5,22H2,1-2H3,(H,23,25)
InChIKeyXOZVEFWVJSNDMF-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.62
Rot. Bonds3

About methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate

methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate (PubChem CID 23942086) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate
PubChem CID23942086
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)N(NC(C)=O)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11(25)23-24-15-4-3-5-16(26)18(15)17(14(10-21)19(24)22)12-6-8-13(9-7-12)20(27)28-2/h6-9,17H,3-5,22H2,1-2H3,(H,23,25)
InChIKeyXOZVEFWVJSNDMF-UHFFFAOYSA-N
XLogP1.62
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate with MolForge

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Related Compounds

N-[2-amino-3-cyano-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]acetamide
CID 23969977
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
N-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-methylbenzamide
CID 23969987
(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844219
N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
CID 23942080
methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 23941889
methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1251039
N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
CID 23742780
methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 23742598
methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1250420
N-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]pyridine-4-carboxamide
CID 23801137

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate (CID 23942086) is methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)N(NC(C)=O)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate?
The InChIKey is XOZVEFWVJSNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11(25)23-24-15-4-3-5-16(26)18(15)17(14(10-21)19(24)22)12-6-8-13(9-7-12)20(27)28-2/h6-9,17H,3-5,22H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate?
methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate is sourced from PubChem (CID 23942086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).