1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone

C18H24N6O2 — CID 162635004

IUPAC1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCN1CCOC2(CCN(C(=O)Cc3nc(-c4ccncc4)n[nH]3)CC2)C1
InChIInChI=1S/C18H24N6O2/c1-23-10-11-26-18(13-23)4-8-24(9-5-18)16(25)12-15-20-17(22-21-15)14-2-6-19-7-3-14/h2-3,6-7H,4-5,8-13H2,1H3,(H,20,21,22)
InChIKeyQNKMITAPVXBZHT-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.73
Rot. Bonds3

About 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone

1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 162635004) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID162635004
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCN1CCOC2(CCN(C(=O)Cc3nc(-c4ccncc4)n[nH]3)CC2)C1
InChIInChI=1S/C18H24N6O2/c1-23-10-11-26-18(13-23)4-8-24(9-5-18)16(25)12-15-20-17(22-21-15)14-2-6-19-7-3-14/h2-3,6-7H,4-5,8-13H2,1H3,(H,20,21,22)
InChIKeyQNKMITAPVXBZHT-UHFFFAOYSA-N
XLogP0.73
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 162631078
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 11264149
2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone
CID 143877241
1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide
CID 128738142
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
2-[4-(4-chlorophenyl)-5-pyridin-4-ylimidazol-1-yl]-1-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)ethanone
CID 167352493
1-[9-(pyrazine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-pyridin-4-ylethanone
CID 131932995
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
CID 131911352
formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 171710923
1-oxa-8-azaspiro[4.5]decan-8-yl-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 72934930
1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131943319
methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852081

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone (CID 162635004) is 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone is CN1CCOC2(CCN(C(=O)Cc3nc(-c4ccncc4)n[nH]3)CC2)C1.
What is the InChIKey of 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is QNKMITAPVXBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-23-10-11-26-18(13-23)4-8-24(9-5-18)16(25)12-15-20-17(22-21-15)14-2-6-19-7-3-14/h2-3,6-7H,4-5,8-13H2,1H3,(H,20,21,22).
What are the key properties of 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 356.43 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 162635004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).