benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H27N3O6 — CID 59238175

IUPACbenzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)Cn1cnc2ccc(C3(O)CC4CC3CN4C(=O)OCc3ccccc3)cc2c1=O
InChIInChI=1S/C26H27N3O6/c1-2-34-23(30)14-28-16-27-22-9-8-18(11-21(22)24(28)31)26(33)12-20-10-19(26)13-29(20)25(32)35-15-17-6-4-3-5-7-17/h3-9,11,16,19-20,33H,2,10,12-15H2,1H3
InChIKeyQDLLWHVPQRGEIV-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.58
Rot. Bonds6

About benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59238175) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59238175
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Namebenzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)Cn1cnc2ccc(C3(O)CC4CC3CN4C(=O)OCc3ccccc3)cc2c1=O
InChIInChI=1S/C26H27N3O6/c1-2-34-23(30)14-28-16-27-22-9-8-18(11-21(22)24(28)31)26(33)12-20-10-19(26)13-29(20)25(32)35-15-17-6-4-3-5-7-17/h3-9,11,16,19-20,33H,2,10,12-15H2,1H3
InChIKeyQDLLWHVPQRGEIV-UHFFFAOYSA-N
XLogP2.58
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[6-(5-hydroxy-2,7-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl)-4-oxoquinazolin-3-yl]acetate
CID 91262179
benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 146167676
benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-phenylmethoxyacetamide
CID 47023949
benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate
CID 154951679
benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10812784
benzyl (3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10993793
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995599
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(3-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10669971

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 59238175) is benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)Cn1cnc2ccc(C3(O)CC4CC3CN4C(=O)OCc3ccccc3)cc2c1=O.
What is the InChIKey of benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QDLLWHVPQRGEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-2-34-23(30)14-28-16-27-22-9-8-18(11-21(22)24(28)31)26(33)12-20-10-19(26)13-29(20)25(32)35-15-17-6-4-3-5-7-17/h3-9,11,16,19-20,33H,2,10,12-15H2,1H3.
What are the key properties of benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59238175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).