2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C14H21N5O3 — CID 72895472

IUPAC2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ncn[nH]3)C2)CN1CCO
InChIInChI=1S/C14H21N5O3/c20-7-6-18-8-14(4-2-11(18)21)3-1-5-19(9-14)13(22)12-15-10-16-17-12/h10,20H,1-9H2,(H,15,16,17)
InChIKeyOHLADTNPQDSWFB-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.36
Rot. Bonds3

About 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72895472) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72895472
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ncn[nH]3)C2)CN1CCO
InChIInChI=1S/C14H21N5O3/c20-7-6-18-8-14(4-2-11(18)21)3-1-5-19(9-14)13(22)12-15-10-16-17-12/h10,20H,1-9H2,(H,15,16,17)
InChIKeyOHLADTNPQDSWFB-UHFFFAOYSA-N
XLogP-0.36
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-8-(1H-imidazole-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122794
2-(2-hydroxyethyl)-8-[2-[4-(hydroxymethyl)phenyl]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70756626
(6R)-8-(4-hydroxybenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579498
2-(2-hydroxyethyl)-8-(3-pyridin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874354
8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72849590
(6R)-2-[2-(dimethylamino)ethyl]-8-(5-methyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896292
(6S)-2-(3-hydroxypropyl)-8-(1H-indole-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96574143
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
2-(3-methoxypropyl)-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70754929
2-(2-hydroxyethyl)-8-pyrazin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 70771931
8-(pyrazine-2-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72900123
8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746303

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72895472) is 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(C(=O)c3ncn[nH]3)C2)CN1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is OHLADTNPQDSWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-7-6-18-8-14(4-2-11(18)21)3-1-5-19(9-14)13(22)12-15-10-16-17-12/h10,20H,1-9H2,(H,15,16,17).
What are the key properties of 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 307.35 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).