(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C21H22N6O2 — CID 72849625

IUPAC(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1nc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c2[nH]cnc2n1
InChIInChI=1S/C21H22N6O2/c1-2-15-16(29-11-28-15)7-13(1)14-8-27(18-12-3-5-26(6-4-12)19(14)18)21-17-20(23-9-22-17)24-10-25-21/h1-2,7,9-10,12,14,18-19H,3-6,8,11H2,(H,22,23,24,25)/t14-,18+,19+/m0/s1
InChIKeyBBHNKYBBLIAOTD-GDIGMMSISA-N
MW390.45 g/mol
LogP2.15
Rot. Bonds2

About (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72849625) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72849625
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1nc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c2[nH]cnc2n1
InChIInChI=1S/C21H22N6O2/c1-2-15-16(29-11-28-15)7-13(1)14-8-27(18-12-3-5-26(6-4-12)19(14)18)21-17-20(23-9-22-17)24-10-25-21/h1-2,7,9-10,12,14,18-19H,3-6,8,11H2,(H,22,23,24,25)/t14-,18+,19+/m0/s1
InChIKeyBBHNKYBBLIAOTD-GDIGMMSISA-N
XLogP2.15
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72849625) is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is c1nc(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c2[nH]cnc2n1.
What is the InChIKey of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is BBHNKYBBLIAOTD-GDIGMMSISA-N. The full InChI is InChI=1S/C21H22N6O2/c1-2-15-16(29-11-28-15)7-13(1)14-8-27(18-12-3-5-26(6-4-12)19(14)18)21-17-20(23-9-22-17)24-10-25-21/h1-2,7,9-10,12,14,18-19H,3-6,8,11H2,(H,22,23,24,25)/t14-,18+,19+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 390.45 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(7H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72849625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).