tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C24H32N4O5 — CID 157041014

IUPACtert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOc1cc2ncnc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)c2cc1OC(C)=O
InChIInChI=1S/C24H32N4O5/c1-16(29)32-20-12-17-18(13-19(20)31-5)25-15-26-21(17)27-9-6-24(7-10-27)8-11-28(14-24)22(30)33-23(2,3)4/h12-13,15H,6-11,14H2,1-5H3
InChIKeyALOSBTLLSOPCMP-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 157041014) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID157041014
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nametert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOc1cc2ncnc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)c2cc1OC(C)=O
InChIInChI=1S/C24H32N4O5/c1-16(29)32-20-12-17-18(13-19(20)31-5)25-15-26-21(17)27-9-6-24(7-10-27)8-11-28(14-24)22(30)33-23(2,3)4/h12-13,15H,6-11,14H2,1-5H3
InChIKeyALOSBTLLSOPCMP-UHFFFAOYSA-N
XLogP3.79
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 8-(6-fluoro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041209
[8-[6-(fluoromethoxy)-7-methoxyquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166561976
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-(2-methylsulfinyl-7-azaspiro[3.5]nonan-7-yl)quinazoline
CID 157040957
[8-(6-chloro-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 157041131
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 157041014) is tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is COc1cc2ncnc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)c2cc1OC(C)=O.
What is the InChIKey of tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is ALOSBTLLSOPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-16(29)32-20-12-17-18(13-19(20)31-5)25-15-26-21(17)27-9-6-24(7-10-27)8-11-28(14-24)22(30)33-23(2,3)4/h12-13,15H,6-11,14H2,1-5H3.
What are the key properties of tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 157041014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).