tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate

C29H34ClN5O5 — CID 146246241

IUPACtert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C29H34ClN5O5/c1-18-20(30)7-6-8-21(18)33-25-19-15-23(24(38-5)16-22(19)31-17-32-25)35-14-11-29(40-27(35)37)9-12-34(13-10-29)26(36)39-28(2,3)4/h6-8,15-17H,9-14H2,1-5H3,(H,31,32,33)
InChIKeyLPVJLKUNNAWLTM-UHFFFAOYSA-N
MW568.07 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 146246241) has the molecular formula C29H34ClN5O5 and a molecular weight of 568.07 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID146246241
Molecular FormulaC29H34ClN5O5
Molecular Weight568.07 g/mol
Exact Mass567.22
IUPAC Nametert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C29H34ClN5O5/c1-18-20(30)7-6-8-21(18)33-25-19-15-23(24(38-5)16-22(19)31-17-32-25)35-14-11-29(40-27(35)37)9-12-34(13-10-29)26(36)39-28(2,3)4/h6-8,15-17H,9-14H2,1-5H3,(H,31,32,33)
InChIKeyLPVJLKUNNAWLTM-UHFFFAOYSA-N
XLogP6.46
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

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
7-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201721
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
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413
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
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
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-(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
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
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
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3C)c2cc1N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O.
What is the InChIKey of tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is LPVJLKUNNAWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5/c1-18-20(30)7-6-8-21(18)33-25-19-15-23(24(38-5)16-22(19)31-17-32-25)35-14-11-29(40-27(35)37)9-12-34(13-10-29)26(36)39-28(2,3)4/h6-8,15-17H,9-14H2,1-5H3,(H,31,32,33).
What are the key properties of tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 568.07 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 146246241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).