3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile

C16H19N7O — CID 58293343

IUPAC3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC12CCCN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C16H19N7O/c17-6-3-12(24)23-8-2-5-16(23)4-1-7-22(9-16)15-13-14(19-10-18-13)20-11-21-15/h10-11H,1-5,7-9H2,(H,18,19,20,21)
InChIKeyJHDKGIYUULAQCU-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.23
Rot. Bonds2

About 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile

3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile (PubChem CID 58293343) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
PubChem CID58293343
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC12CCCN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C16H19N7O/c17-6-3-12(24)23-8-2-5-16(23)4-1-7-22(9-16)15-13-14(19-10-18-13)20-11-21-15/h10-11H,1-5,7-9H2,(H,18,19,20,21)
InChIKeyJHDKGIYUULAQCU-UHFFFAOYSA-N
XLogP1.23
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,9-Diazaspiro[5.5]undecan-9-Yl)-9h-Purine
CID 70789254
3-oxo-3-[2-(7H-purin-6-yl)-2,6-diazaspiro[4.5]decan-6-yl]propanenitrile
CID 58293401
1-(7H-purin-6-yl)piperidine-4-carboxamide
CID 756695
9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane
CID 78225449
2-(3-Methoxypropyl)-8-(9H-purin-6-YL)-2,8-diazaspiro[5.5]undecan-3-one
CID 70718694
5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one
CID 71463003
8-(7H-purin-6-yl)-1,8-diazaspiro[4.5]decane
CID 72163857
8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decane
CID 72163858
1-(7H-purin-6-yl)-1,8-diazaspiro[4.5]decane
CID 72163860
N-methyl-9-(7H-purin-6-yl)-1,9-diazaspiro[5.5]undecane-3-carboxamide
CID 72164318
N,N-dimethyl-9-(7H-purin-6-yl)-1,9-diazaspiro[5.5]undecane-3-carboxamide
CID 72164319
1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone
CID 6625504

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile (CID 58293343) is 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile is N#CCC(=O)N1CCCC12CCCN(c1ncnc3nc[nH]c13)C2.
What is the InChIKey of 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The InChIKey is JHDKGIYUULAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c17-6-3-12(24)23-8-2-5-16(23)4-1-7-22(9-16)15-13-14(19-10-18-13)20-11-21-15/h10-11H,1-5,7-9H2,(H,18,19,20,21).
What are the key properties of 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile has a molecular weight of 325.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[9-(7H-purin-6-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile is sourced from PubChem (CID 58293343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).