dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate

C22H18N2O5 — CID 593336

IUPACdimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2N(c2ccccc2)C1=O
InChIInChI=1S/C22H18N2O5/c1-28-21(26)17-18(22(27)29-2)23-13-12-14-8-6-7-11-16(14)19(23)24(20(17)25)15-9-4-3-5-10-15/h3-13,19H,1-2H3
InChIKeyNGDMOPGDZKJGIN-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.62
Rot. Bonds3

About dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate

dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate (PubChem CID 593336) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
PubChem CID593336
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namedimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2N(c2ccccc2)C1=O
InChIInChI=1S/C22H18N2O5/c1-28-21(26)17-18(22(27)29-2)23-13-12-14-8-6-7-11-16(14)19(23)24(20(17)25)15-9-4-3-5-10-15/h3-13,19H,1-2H3
InChIKeyNGDMOPGDZKJGIN-UHFFFAOYSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1,3-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 73345914
Dimethyl 3-(4-methylphenyl)-6-oxo-2-phenyl-2-trifluoromethyl-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 129745891
dimethyl 1-ethyl-2-oxo-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
CID 12124023
diethyl 1-(3,4-dichlorophenyl)-2-oxo-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
CID 12124025
diethyl 1-(3-chloro-4-methylphenyl)-2-oxo-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
CID 12124026
dimethyl 4-(3-chloro-4-methylphenyl)-3-oxo-4aH-pyrimido[1,2-a]quinoline-1,2-dicarboxylate
CID 101729763
Ethyl 3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 118064841
Ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
Ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate
CID 118064933
Ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]pyrimidine-5-carboxylate
CID 118065050
Ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate
CID 118065242
Ethyl 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118065537

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate (CID 593336) is dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2N(c2ccccc2)C1=O.
What is the InChIKey of dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is NGDMOPGDZKJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-21(26)17-18(22(27)29-2)23-13-12-14-8-6-7-11-16(14)19(23)24(20(17)25)15-9-4-3-5-10-15/h3-13,19H,1-2H3.
What are the key properties of dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate?
dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-1-phenyl-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 593336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).