1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

C18H19N7O2 — CID 163547605

IUPAC1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
SMILESCc1c/c(=N\c2ncnc3nc[nH]c23)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C18H19N7O2/c1-10-7-11(23-16-13-15(20-8-19-13)21-9-22-16)25(27)14-12(10)17(26)24-18(14)5-3-2-4-6-18/h7-9,27H,2-6H2,1H3,(H,24,26)(H,19,20,21,22)/b23-11+
InChIKeyCVANDXQQNPUXBC-FOKLQQMPSA-N
MW365.40 g/mol
LogP1.84
Rot. Bonds1

About 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (PubChem CID 163547605) has the molecular formula C18H19N7O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
PubChem CID163547605
Molecular FormulaC18H19N7O2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
SMILESCc1c/c(=N\c2ncnc3nc[nH]c23)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C18H19N7O2/c1-10-7-11(23-16-13-15(20-8-19-13)21-9-22-16)25(27)14-12(10)17(26)24-18(14)5-3-2-4-6-18/h7-9,27H,2-6H2,1H3,(H,24,26)(H,19,20,21,22)/b23-11+
InChIKeyCVANDXQQNPUXBC-FOKLQQMPSA-N
XLogP1.84
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 171053856
1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 169086840
4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 150763425
5,7-dimethyl-1'-(7H-purin-6-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108776361
2-[1-[methyl(7H-purin-6-yl)amino]cyclohexyl]acetic acid
CID 65242733
1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61290655
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
CID 1425165
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137123939
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
(4-methylphenyl)methyl-(7H-purin-6-yl)diazene
CID 91897077
N-[(1-methylcyclohexyl)methyl]-7H-purin-6-amine
CID 103753762
6-(2-azaspiro[3.3]heptan-2-yl)-7H-purine
CID 166304856

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The IUPAC name of 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (CID 163547605) is 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.
What is the SMILES notation for 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The canonical SMILES for 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is Cc1c/c(=N\c2ncnc3nc[nH]c23)n(O)c2c1C(=O)NC21CCCCC1.
What is the InChIKey of 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The InChIKey is CVANDXQQNPUXBC-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H19N7O2/c1-10-7-11(23-16-13-15(20-8-19-13)21-9-22-16)25(27)14-12(10)17(26)24-18(14)5-3-2-4-6-18/h7-9,27H,2-6H2,1H3,(H,24,26)(H,19,20,21,22)/b23-11+.
What are the key properties of 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one has a molecular weight of 365.40 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is sourced from PubChem (CID 163547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).