tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C21H26ClN3O5 — CID 166169118

IUPACtert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cnc3ccc(O)c(Cl)c3c1=O)CO2
InChIInChI=1S/C21H26ClN3O5/c1-20(2,3)30-19(28)24-8-6-21(7-9-24)10-13(11-29-21)25-12-23-14-4-5-15(26)17(22)16(14)18(25)27/h4-5,12-13,26H,6-11H2,1-3H3
InChIKeyOILWEZPVGTVVHF-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166169118) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID166169118
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Nametert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cnc3ccc(O)c(Cl)c3c1=O)CO2
InChIInChI=1S/C21H26ClN3O5/c1-20(2,3)30-19(28)24-8-6-21(7-9-24)10-13(11-29-21)25-12-23-14-4-5-15(26)17(22)16(14)18(25)27/h4-5,12-13,26H,6-11H2,1-3H3
InChIKeyOILWEZPVGTVVHF-UHFFFAOYSA-N
XLogP3.49
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(6-hydroxy-5-methyl-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168297
tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168905
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67405644
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate
CID 171767821
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168378
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166169118) is tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cnc3ccc(O)c(Cl)c3c1=O)CO2.
What is the InChIKey of tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is OILWEZPVGTVVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-20(2,3)30-19(28)24-8-6-21(7-9-24)10-13(11-29-21)25-12-23-14-4-5-15(26)17(22)16(14)18(25)27/h4-5,12-13,26H,6-11H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-6-hydroxy-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166169118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).