2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H27N5O — CID 70784663

IUPAC2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCNCC2)CN1Cc1nncn1CCc1ccccc1
InChIInChI=1S/C20H27N5O/c26-19-6-8-20(9-11-21-12-10-20)15-25(19)14-18-23-22-16-24(18)13-7-17-4-2-1-3-5-17/h1-5,16,21H,6-15H2
InChIKeyWIYQKMZRPKHMIW-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.01
Rot. Bonds5

About 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70784663) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70784663
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCNCC2)CN1Cc1nncn1CCc1ccccc1
InChIInChI=1S/C20H27N5O/c26-19-6-8-20(9-11-21-12-10-20)15-25(19)14-18-23-22-16-24(18)13-7-17-4-2-1-3-5-17/h1-5,16,21H,6-15H2
InChIKeyWIYQKMZRPKHMIW-UHFFFAOYSA-N
XLogP2.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

2-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70776090
5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 50978202
(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95716256
9-benzyl-3,9-diazaspiro[5.6]dodecan-10-one;hydrochloride
CID 146064547
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
2-(2-phenylethyl)-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72878350
9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70718836
8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863973
(6S)-8-(4-aminopiperidine-4-carbonyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95870066
2-[3-(pyridin-3-ylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154925020
3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole
CID 72906297
2-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70765346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70784663) is 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCNCC2)CN1Cc1nncn1CCc1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WIYQKMZRPKHMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c26-19-6-8-20(9-11-21-12-10-20)15-25(19)14-18-23-22-16-24(18)13-7-17-4-2-1-3-5-17/h1-5,16,21H,6-15H2.
What are the key properties of 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 353.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70784663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).