1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone

C20H27N5O — CID 119073733

IUPAC1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C20H27N5O/c26-19(15-25-13-10-21-22-25)24-12-5-9-20(17-24)8-4-11-23(16-20)14-18-6-2-1-3-7-18/h1-3,6-7,10,13H,4-5,8-9,11-12,14-17H2
InChIKeyVXCNAJDKWBXQRA-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.18
Rot. Bonds4

About 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone

1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone (PubChem CID 119073733) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
PubChem CID119073733
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C20H27N5O/c26-19(15-25-13-10-21-22-25)24-12-5-9-20(17-24)8-4-11-23(16-20)14-18-6-2-1-3-7-18/h1-3,6-7,10,13H,4-5,8-9,11-12,14-17H2
InChIKeyVXCNAJDKWBXQRA-UHFFFAOYSA-N
XLogP2.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-4-imidazol-1-ylbutan-1-one
CID 70767519
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(4-hydroxycyclohexyl)methanone
CID 98287421
phenyl (5S)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232751
3-propyl-1-[2-(triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 115348165
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 166240208
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
5-(9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl)pyridine-3-carboxylic acid
CID 166254868
1-benzyl-3-[4-[2-(triazol-1-yl)acetyl]piperazin-1-yl]piperidin-2-one
CID 75475147
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
CID 95869845
2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 138998935

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone (CID 119073733) is 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCCC2(CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone?
The InChIKey is VXCNAJDKWBXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c26-19(15-25-13-10-21-22-25)24-12-5-9-20(17-24)8-4-11-23(16-20)14-18-6-2-1-3-7-18/h1-3,6-7,10,13H,4-5,8-9,11-12,14-17H2.
What are the key properties of 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone?
1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 119073733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).