(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C26H32N2 — CID 101086218

IUPAC(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC[C@@H]1c2nc(-c3ccc4c(n3)C[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C26H32N2/c1-6-15-19-13-20(26(19,4)5)17-8-10-22(28-24(15)17)21-9-7-16-18-11-14(25(18,2)3)12-23(16)27-21/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyXWFQWAFWLAYQSY-OPTDIUSFSA-N
MW372.56 g/mol
LogP6.47
Rot. Bonds2

About (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 101086218) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID101086218
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC[C@@H]1c2nc(-c3ccc4c(n3)C[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C26H32N2/c1-6-15-19-13-20(26(19,4)5)17-8-10-22(28-24(15)17)21-9-7-16-18-11-14(25(18,2)3)12-23(16)27-21/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyXWFQWAFWLAYQSY-OPTDIUSFSA-N
XLogP6.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 101086218) is (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC[C@@H]1c2nc(-c3ccc4c(n3)C[C@H]3C[C@@H]4C3(C)C)ccc2[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is XWFQWAFWLAYQSY-OPTDIUSFSA-N. The full InChI is InChI=1S/C26H32N2/c1-6-15-19-13-20(26(19,4)5)17-8-10-22(28-24(15)17)21-9-7-16-18-11-14(25(18,2)3)12-23(16)27-21/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 372.56 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-5-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-8-ethyl-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 101086218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).