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

C22H28N4O2 — CID 155882639

IUPAC[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
SMILESCCn1cnnc1C1CN(C(=O)C2(c3ccc(OC)cc3)CC2)CC12CCC2
InChIInChI=1S/C22H28N4O2/c1-3-25-15-23-24-19(25)18-13-26(14-21(18)9-4-10-21)20(27)22(11-12-22)16-5-7-17(28-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyNBETXRJKBIZEDL-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.13
Rot. Bonds5

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

[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone (PubChem CID 155882639) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
PubChem CID155882639
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
SMILESCCn1cnnc1C1CN(C(=O)C2(c3ccc(OC)cc3)CC2)CC12CCC2
InChIInChI=1S/C22H28N4O2/c1-3-25-15-23-24-19(25)18-13-26(14-21(18)9-4-10-21)20(27)22(11-12-22)16-5-7-17(28-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyNBETXRJKBIZEDL-UHFFFAOYSA-N
XLogP3.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882188
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
CID 146071761
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(1H-indol-3-yl)ethanone
CID 155881690
(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
CID 155880641
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 146068146
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
CID 155882265
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 164695618
1-[4-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octane-6-carbonyl]piperidin-1-yl]ethanone
CID 155882424
(3-methylimidazol-4-yl)-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155882242

Frequently Asked Questions

What is the IUPAC name of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The IUPAC name of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone (CID 155882639) is [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone.
What is the SMILES notation for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The canonical SMILES for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone is CCn1cnnc1C1CN(C(=O)C2(c3ccc(OC)cc3)CC2)CC12CCC2.
What is the InChIKey of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The InChIKey is NBETXRJKBIZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-25-15-23-24-19(25)18-13-26(14-21(18)9-4-10-21)20(27)22(11-12-22)16-5-7-17(28-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3.
What are the key properties of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone is sourced from PubChem (CID 155882639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).