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

C27H34N2 — CID 101086219

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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)[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/C27H34N2/c1-14(2)24-20-13-19(27(20,5)6)17-8-10-22(29-25(17)24)21-9-7-16-18-11-15(26(18,3)4)12-23(16)28-21/h7-10,14-15,18-20,24H,11-13H2,1-6H3/t15-,18+,19+,20-,24+/m1/s1
InChIKeyLTPDLKQLGAUULJ-AEZSFPNCSA-N
MW386.58 g/mol
LogP6.71
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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 101086219) has the molecular formula C27H34N2 and a molecular weight of 386.58 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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID101086219
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)[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/C27H34N2/c1-14(2)24-20-13-19(27(20,5)6)17-8-10-22(29-25(17)24)21-9-7-16-18-11-15(26(18,3)4)12-23(16)28-21/h7-10,14-15,18-20,24H,11-13H2,1-6H3/t15-,18+,19+,20-,24+/m1/s1
InChIKeyLTPDLKQLGAUULJ-AEZSFPNCSA-N
XLogP6.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.71
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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 101086219) 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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC(C)[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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is LTPDLKQLGAUULJ-AEZSFPNCSA-N. The full InChI is InChI=1S/C27H34N2/c1-14(2)24-20-13-19(27(20,5)6)17-8-10-22(29-25(17)24)21-9-7-16-18-11-15(26(18,3)4)12-23(16)28-21/h7-10,14-15,18-20,24H,11-13H2,1-6H3/t15-,18+,19+,20-,24+/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]-10,10-dimethyl-8-propan-2-yl-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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 386.58 g/mol, XLogP of 6.71, 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]-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 101086219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).