methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate

C21H27N3O2S — CID 167882933

IUPACmethyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)C1CCC2(CC1)CCN(c1ncnc3ccc(SC)cc13)CC2
InChIInChI=1S/C21H27N3O2S/c1-26-20(25)15-5-7-21(8-6-15)9-11-24(12-10-21)19-17-13-16(27-2)3-4-18(17)22-14-23-19/h3-4,13-15H,5-12H2,1-2H3
InChIKeyGIUHCBSJXFPUCW-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.30
Rot. Bonds3

About methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate

methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 167882933) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate
PubChem CID167882933
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Namemethyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)C1CCC2(CC1)CCN(c1ncnc3ccc(SC)cc13)CC2
InChIInChI=1S/C21H27N3O2S/c1-26-20(25)15-5-7-21(8-6-15)9-11-24(12-10-21)19-17-13-16(27-2)3-4-18(17)22-14-23-19/h3-4,13-15H,5-12H2,1-2H3
InChIKeyGIUHCBSJXFPUCW-UHFFFAOYSA-N
XLogP4.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

4-cyclohexyl-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167836092
N-(5-chloro-2-pyridinyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidine-4-carboxamide
CID 167785418
4-(4-chlorophenyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167921455
9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane
CID 167828850
4-(4-bromo-1,3-thiazol-5-yl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167902254
7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 167803937
4-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-6-methylsulfanylquinazoline
CID 167908748
1-(6-methoxyquinazolin-4-yl)piperidine-4-carboxamide
CID 21002803
2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene
CID 167874906
1-(6-fluoroquinazolin-4-yl)piperidine-4-carboxylic acid
CID 71563722
4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
CID 166361257
9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 167748744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate (CID 167882933) is methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate is COC(=O)C1CCC2(CC1)CCN(c1ncnc3ccc(SC)cc13)CC2.
What is the InChIKey of methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is GIUHCBSJXFPUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-26-20(25)15-5-7-21(8-6-15)9-11-24(12-10-21)19-17-13-16(27-2)3-4-18(17)22-14-23-19/h3-4,13-15H,5-12H2,1-2H3.
What are the key properties of methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate?
methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 167882933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).