tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate

C27H31N5O5 — CID 135201349

IUPACtert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(C)cc3C)c2cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)OC1=O
InChIInChI=1S/C27H31N5O5/c1-16-7-8-19(17(2)9-16)30-23-18-10-21(22(35-6)11-20(18)28-15-29-23)32-14-27(37-25(32)34)12-31(13-27)24(33)36-26(3,4)5/h7-11,15H,12-14H2,1-6H3,(H,28,29,30)
InChIKeyXWPHAKAUNNVITC-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 135201349) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID135201349
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Nametert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(C)cc3C)c2cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)OC1=O
InChIInChI=1S/C27H31N5O5/c1-16-7-8-19(17(2)9-16)30-23-18-10-21(22(35-6)11-20(18)28-15-29-23)32-14-27(37-25(32)34)12-31(13-27)24(33)36-26(3,4)5/h7-11,15H,12-14H2,1-6H3,(H,28,29,30)
InChIKeyXWPHAKAUNNVITC-UHFFFAOYSA-N
XLogP4.94
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201740
tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 146246295
tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 146246241
7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201617
7-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201721
7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 160943662
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166969355
7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
CID 165058146
3-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392539
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
3-[4-(2,6-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 135201581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 135201349) is tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate is COc1cc2ncnc(Nc3ccc(C)cc3C)c2cc1N1CC2(CN(C(=O)OC(C)(C)C)C2)OC1=O.
What is the InChIKey of tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is XWPHAKAUNNVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-16-7-8-19(17(2)9-16)30-23-18-10-21(22(35-6)11-20(18)28-15-29-23)32-14-27(37-25(32)34)12-31(13-27)24(33)36-26(3,4)5/h7-11,15H,12-14H2,1-6H3,(H,28,29,30).
What are the key properties of tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 135201349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).