(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C18H22N4O3 — CID 167751344

IUPAC(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCC4(CCC4O)C3)c2C)c1
InChIInChI=1S/C18H22N4O3/c1-12-16(17(24)21-9-8-18(11-21)7-6-15(18)23)19-20-22(12)13-4-3-5-14(10-13)25-2/h3-5,10,15,23H,6-9,11H2,1-2H3
InChIKeyLZUQCTKJUGDEAW-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.57
Rot. Bonds3

About (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone

(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 167751344) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID167751344
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCC4(CCC4O)C3)c2C)c1
InChIInChI=1S/C18H22N4O3/c1-12-16(17(24)21-9-8-18(11-21)7-6-15(18)23)19-20-22(12)13-4-3-5-14(10-13)25-2/h3-5,10,15,23H,6-9,11H2,1-2H3
InChIKeyLZUQCTKJUGDEAW-UHFFFAOYSA-N
XLogP1.57
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
[1-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55955832
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167898988
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32568987
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
2-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669128
[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55889459
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55719105

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 167751344) is (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1cccc(-n2nnc(C(=O)N3CCC4(CCC4O)C3)c2C)c1.
What is the InChIKey of (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is LZUQCTKJUGDEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-16(17(24)21-9-8-18(11-21)7-6-15(18)23)19-20-22(12)13-4-3-5-14(10-13)25-2/h3-5,10,15,23H,6-9,11H2,1-2H3.
What are the key properties of (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 167751344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).