methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C16H18N2O4 — CID 78211403

IUPACmethyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(c3ccccc3)C(=O)NC2C1
InChIInChI=1S/C16H18N2O4/c1-22-15(20)10-7-8-12-13(9-10)17-16(21)18(14(12)19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,21)
InChIKeyUGXOBFPVNGWLJI-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.70
Rot. Bonds2

About methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 78211403) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID78211403
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(c3ccccc3)C(=O)NC2C1
InChIInChI=1S/C16H18N2O4/c1-22-15(20)10-7-8-12-13(9-10)17-16(21)18(14(12)19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,21)
InChIKeyUGXOBFPVNGWLJI-UHFFFAOYSA-N
XLogP1.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74711281
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
(4aS,8aS)-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 91738144
(4aR,7aS)-3-phenyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidine-2,4-dione
CID 14666787
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 78211403) is methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(c3ccccc3)C(=O)NC2C1.
What is the InChIKey of methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is UGXOBFPVNGWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-15(20)10-7-8-12-13(9-10)17-16(21)18(14(12)19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,21).
What are the key properties of methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 78211403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).