[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone

C21H26N4O3 — CID 155882390

IUPAC[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC(c3nncn3C3CC3)C3(CCC3)C2)c1
InChIInChI=1S/C21H26N4O3/c1-27-16-8-14(9-17(10-16)28-2)20(26)24-11-18(21(12-24)6-3-7-21)19-23-22-13-25(19)15-4-5-15/h8-10,13,15,18H,3-7,11-12H2,1-2H3
InChIKeyGTAWWLIIQMUDCG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.04
Rot. Bonds5

About [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone

[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 155882390) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID155882390
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC(c3nncn3C3CC3)C3(CCC3)C2)c1
InChIInChI=1S/C21H26N4O3/c1-27-16-8-14(9-17(10-16)28-2)20(26)24-11-18(21(12-24)6-3-7-21)19-23-22-13-25(19)15-4-5-15/h8-10,13,15,18H,3-7,11-12H2,1-2H3
InChIKeyGTAWWLIIQMUDCG-UHFFFAOYSA-N
XLogP3.04
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
CID 146070521
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-pyridin-3-ylmethanone
CID 155882224
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylcyclohexyl)methanone
CID 155881163
cyclopropyl-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
CID 146068162
(4-chloro-2-methoxyphenyl)-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155881850
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 146067884
[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone
CID 146071647
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-ethylsulfonyl-2-azaspiro[4.4]nonane
CID 146067871
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181

Frequently Asked Questions

What is the IUPAC name of [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone (CID 155882390) is [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CC(c3nncn3C3CC3)C3(CCC3)C2)c1.
What is the InChIKey of [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is GTAWWLIIQMUDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-16-8-14(9-17(10-16)28-2)20(26)24-11-18(21(12-24)6-3-7-21)19-23-22-13-25(19)15-4-5-15/h8-10,13,15,18H,3-7,11-12H2,1-2H3.
What are the key properties of [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone?
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 382.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 155882390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).