ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate

C16H15ClN2O4 — CID 56838344

IUPACethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N2CC(=O)c3cccc(Cl)c3C12
InChIInChI=1S/C16H15ClN2O4/c1-3-23-15(21)12-8(2)18-16(22)19-7-11(20)9-5-4-6-10(17)13(9)14(12)19/h4-6,14H,3,7H2,1-2H3,(H,18,22)
InChIKeyWTQISZJLPUDRGI-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.44
Rot. Bonds2

About ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate

ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate (PubChem CID 56838344) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate
PubChem CID56838344
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Nameethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N2CC(=O)c3cccc(Cl)c3C12
InChIInChI=1S/C16H15ClN2O4/c1-3-23-15(21)12-8(2)18-16(22)19-7-11(20)9-5-4-6-10(17)13(9)14(12)19/h4-6,14H,3,7H2,1-2H3,(H,18,22)
InChIKeyWTQISZJLPUDRGI-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488619
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (6R)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
2-ethoxyethyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645055
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
ethyl (4R)-4-[5-(2-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1401367
ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420

Frequently Asked Questions

What is the IUPAC name of ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate (CID 56838344) is ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate is CCOC(=O)C1=C(C)NC(=O)N2CC(=O)c3cccc(Cl)c3C12.
What is the InChIKey of ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The InChIKey is WTQISZJLPUDRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-3-23-15(21)12-8(2)18-16(22)19-7-11(20)9-5-4-6-10(17)13(9)14(12)19/h4-6,14H,3,7H2,1-2H3,(H,18,22).
What are the key properties of ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate?
ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate has a molecular weight of 334.76 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 56838344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).