(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane

C16H22N6 — CID 155987183

IUPAC(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
SMILESCN1C[C@@H]2C[C@@]3(C)C(CCC[C@@H]13)N2c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6/c1-16-6-10-7-21(2)11(16)4-3-5-12(16)22(10)15-13-14(18-8-17-13)19-9-20-15/h8-12H,3-7H2,1-2H3,(H,17,18,19,20)/t10-,11+,12?,16+/m0/s1
InChIKeyKHEOKTNGVJDMEO-QFFPRFPISA-N
MW298.39 g/mol
LogP1.80
Rot. Bonds1

About (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane

(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane (PubChem CID 155987183) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane.

Molecular Properties

Compound Name(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
PubChem CID155987183
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
SMILESCN1C[C@@H]2C[C@@]3(C)C(CCC[C@@H]13)N2c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6/c1-16-6-10-7-21(2)11(16)4-3-5-12(16)22(10)15-13-14(18-8-17-13)19-9-20-15/h8-12H,3-7H2,1-2H3,(H,17,18,19,20)/t10-,11+,12?,16+/m0/s1
InChIKeyKHEOKTNGVJDMEO-QFFPRFPISA-N
XLogP1.80
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110134554
(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 124945346
(1S,2R,4R,9R)-2-benzyl-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987231
(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987262
3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110218964
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
2-[8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610586
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-(2-azaspiro[3.3]heptan-2-yl)-7H-purine
CID 166304856

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The IUPAC name of (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane (CID 155987183) is (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane.
What is the SMILES notation for (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The canonical SMILES for (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane is CN1C[C@@H]2C[C@@]3(C)C(CCC[C@@H]13)N2c1ncnc2nc[nH]c12.
What is the InChIKey of (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The InChIKey is KHEOKTNGVJDMEO-QFFPRFPISA-N. The full InChI is InChI=1S/C16H22N6/c1-16-6-10-7-21(2)11(16)4-3-5-12(16)22(10)15-13-14(18-8-17-13)19-9-20-15/h8-12H,3-7H2,1-2H3,(H,17,18,19,20)/t10-,11+,12?,16+/m0/s1.
What are the key properties of (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane has a molecular weight of 298.39 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane is sourced from PubChem (CID 155987183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).