[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone

C17H22N6O3 — CID 166331808

IUPAC[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone
SMILESO=C(N1CCN(c2ncnc3nc[nH]c23)CC(O)C1)C12CCC(C1)OC2
InChIInChI=1S/C17H22N6O3/c24-11-6-22(15-13-14(19-9-18-13)20-10-21-15)3-4-23(7-11)16(25)17-2-1-12(5-17)26-8-17/h9-12,24H,1-8H2,(H,18,19,20,21)
InChIKeyQSKCJFZRDJWCIM-UHFFFAOYSA-N
MW358.40 g/mol
LogP-0.07
Rot. Bonds2

About [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone

[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone (PubChem CID 166331808) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone
PubChem CID166331808
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone
SMILESO=C(N1CCN(c2ncnc3nc[nH]c23)CC(O)C1)C12CCC(C1)OC2
InChIInChI=1S/C17H22N6O3/c24-11-6-22(15-13-14(19-9-18-13)20-10-21-15)3-4-23(7-11)16(25)17-2-1-12(5-17)26-8-17/h9-12,24H,1-8H2,(H,18,19,20,21)
InChIKeyQSKCJFZRDJWCIM-UHFFFAOYSA-N
XLogP-0.07
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone with MolForge

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Related Compounds

1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 74245924
cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 133499116
(2-methyloxolan-2-yl)-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 138381499
(3S)-1-(7H-purin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 40920723
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-(5-azaspiro[2.5]octan-5-yl)-7H-purine
CID 133481023
(5-methyl-1,3-oxazol-4-yl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
CID 118779921
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
(2R)-2-ethyl-4-(7H-purin-6-yl)morpholine
CID 94145887

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone?
The IUPAC name of [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone (CID 166331808) is [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone.
What is the SMILES notation for [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone?
The canonical SMILES for [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone is O=C(N1CCN(c2ncnc3nc[nH]c23)CC(O)C1)C12CCC(C1)OC2.
What is the InChIKey of [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone?
The InChIKey is QSKCJFZRDJWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-11-6-22(15-13-14(19-9-18-13)20-10-21-15)3-4-23(7-11)16(25)17-2-1-12(5-17)26-8-17/h9-12,24H,1-8H2,(H,18,19,20,21).
What are the key properties of [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone?
[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone has a molecular weight of 358.40 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-(2-oxabicyclo[2.2.1]heptan-4-yl)methanone is sourced from PubChem (CID 166331808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).