1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone

C22H28N4O2 — CID 146070323

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-28-17-6-4-5-15(11-17)12-19(27)26-13-18(22(14-26)9-2-3-10-22)21-23-20(24-25-21)16-7-8-16/h4-6,11,16,18H,2-3,7-10,12-14H2,1H3,(H,23,24,25)
InChIKeyBONYDYHYPPNJRM-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 146070323) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID146070323
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-28-17-6-4-5-15(11-17)12-19(27)26-13-18(22(14-26)9-2-3-10-22)21-23-20(24-25-21)16-7-8-16/h4-6,11,16,18H,2-3,7-10,12-14H2,1H3,(H,23,24,25)
InChIKeyBONYDYHYPPNJRM-UHFFFAOYSA-N
XLogP3.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 146070358
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
6-[2-(3-methoxyphenyl)acetyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
CID 154579491
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
2-cyclopentyl-5-[2-(3-methoxyphenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604502
2-(3-methoxyphenyl)-1-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 124891852
(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
CID 146071003
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone (CID 146070323) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)c1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is BONYDYHYPPNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-17-6-4-5-15(11-17)12-19(27)26-13-18(22(14-26)9-2-3-10-22)21-23-20(24-25-21)16-7-8-16/h4-6,11,16,18H,2-3,7-10,12-14H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 146070323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).