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

C22H30N4O3 — CID 155882265

IUPAC(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CC(c3nncn3CC(C)C)C3(CCC3)C2)c1OC
InChIInChI=1S/C22H30N4O3/c1-15(2)11-26-14-23-24-20(26)17-12-25(13-22(17)9-6-10-22)21(27)16-7-5-8-18(28-3)19(16)29-4/h5,7-8,14-15,17H,6,9-13H2,1-4H3
InChIKeyLPPRORVRCUDCJP-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.36
Rot. Bonds6

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

(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 155882265) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
PubChem CID155882265
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CC(c3nncn3CC(C)C)C3(CCC3)C2)c1OC
InChIInChI=1S/C22H30N4O3/c1-15(2)11-26-14-23-24-20(26)17-12-25(13-22(17)9-6-10-22)21(27)16-7-5-8-18(28-3)19(16)29-4/h5,7-8,14-15,17H,6,9-13H2,1-4H3
InChIKeyLPPRORVRCUDCJP-UHFFFAOYSA-N
XLogP3.36
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
CID 155880641
(4-chloro-2-methoxyphenyl)-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155881850
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 155880426
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone
CID 155882390
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2,3-dimethoxyphenyl)methanone
CID 53193587
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
(2,3-dimethoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 50957616
(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
CID 146070521

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (CID 155882265) is (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is COc1cccc(C(=O)N2CC(c3nncn3CC(C)C)C3(CCC3)C2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The InChIKey is LPPRORVRCUDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)11-26-14-23-24-20(26)17-12-25(13-22(17)9-6-10-22)21(27)16-7-5-8-18(28-3)19(16)29-4/h5,7-8,14-15,17H,6,9-13H2,1-4H3.
What are the key properties of (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 155882265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).