2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

C16H22N6O — CID 70731111

IUPAC2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCCN(c3ncc4[nH]cnc4n3)C2)CCC1=O
InChIInChI=1S/C16H22N6O/c1-2-21-9-16(6-4-13(21)23)5-3-7-22(10-16)15-17-8-12-14(20-15)19-11-18-12/h8,11H,2-7,9-10H2,1H3,(H,17,18,19,20)
InChIKeyCMHZRAHKEMSFLM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.58
Rot. Bonds2

About 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70731111) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70731111
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCCN(c3ncc4[nH]cnc4n3)C2)CCC1=O
InChIInChI=1S/C16H22N6O/c1-2-21-9-16(6-4-13(21)23)5-3-7-22(10-16)15-17-8-12-14(20-15)19-11-18-12/h8,11H,2-7,9-10H2,1H3,(H,17,18,19,20)
InChIKeyCMHZRAHKEMSFLM-UHFFFAOYSA-N
XLogP1.58
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868521
8-(2-amino-7H-purin-6-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70760732
2-ethyl-8-[3-(hydroxymethyl)quinolin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70750032
(6S)-2-ethyl-8-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95880852
2-(3-methoxypropyl)-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70715563
2-[2-(1H-imidazol-5-yl)ethyl]-8-(7H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72852506
(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97115766
2-ethyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70715511
(6R)-2-ethyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95874599
8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70731726
(6S)-8-(5-methoxypyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95884972
(6R)-8-(4-aminopyrimidin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96577748

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70731111) is 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCCN(c3ncc4[nH]cnc4n3)C2)CCC1=O.
What is the InChIKey of 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is CMHZRAHKEMSFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-21-9-16(6-4-13(21)23)5-3-7-22(10-16)15-17-8-12-14(20-15)19-11-18-12/h8,11H,2-7,9-10H2,1H3,(H,17,18,19,20).
What are the key properties of 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 314.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-(7H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70731111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).