(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H21N7O2 — CID 70714600

IUPAC(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C18H21N7O2/c1-10-14(11(2)27-23-10)7-25-13-4-3-12(18(25)26)5-24(6-13)17-15-16(20-8-19-15)21-9-22-17/h8-9,12-13H,3-7H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1
InChIKeyVQASVSDQYCOWFQ-QWHCGFSZSA-N
MW367.41 g/mol
LogP1.59
Rot. Bonds3

About (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70714600) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70714600
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C18H21N7O2/c1-10-14(11(2)27-23-10)7-25-13-4-3-12(18(25)26)5-24(6-13)17-15-16(20-8-19-15)21-9-22-17/h8-9,12-13H,3-7H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1
InChIKeyVQASVSDQYCOWFQ-QWHCGFSZSA-N
XLogP1.59
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111476
(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72916913
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78082370
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111999
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712568
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120732
6-[(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
CID 70721833
(1S,5R)-N-cyclopentyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70718151
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112584
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604861
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72927332

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70714600) is (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(c1ncnc3nc[nH]c13)C2.
What is the InChIKey of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VQASVSDQYCOWFQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-10-14(11(2)27-23-10)7-25-13-4-3-12(18(25)26)5-24(6-13)17-15-16(20-8-19-15)21-9-22-17/h8-9,12-13H,3-7H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 367.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(7H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70714600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).