ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate

C23H22N2O3 — CID 46928438

IUPACethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N2C=Cc3ccccc3C12
InChIInChI=1S/C23H22N2O3/c1-3-28-22(26)20-16(2)25(15-17-9-5-4-6-10-17)23(27)24-14-13-18-11-7-8-12-19(18)21(20)24/h4-14,21H,3,15H2,1-2H3
InChIKeyWLGDIDKFTZEZDS-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.49
Rot. Bonds4

About ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate

ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate (PubChem CID 46928438) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
PubChem CID46928438
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Nameethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N2C=Cc3ccccc3C12
InChIInChI=1S/C23H22N2O3/c1-3-28-22(26)20-16(2)25(15-17-9-5-4-6-10-17)23(27)24-14-13-18-11-7-8-12-19(18)21(20)24/h4-14,21H,3,15H2,1-2H3
InChIKeyWLGDIDKFTZEZDS-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
CID 66507852
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate
CID 11709391
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11763238
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67938081
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11103613

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate (CID 46928438) is ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N2C=Cc3ccccc3C12.
What is the InChIKey of ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate?
The InChIKey is WLGDIDKFTZEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-3-28-22(26)20-16(2)25(15-17-9-5-4-6-10-17)23(27)24-14-13-18-11-7-8-12-19(18)21(20)24/h4-14,21H,3,15H2,1-2H3.
What are the key properties of ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate?
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 46928438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).