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

C21H26N2O — CID 101383238

IUPAC(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
SMILESCCCC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H26N2O/c1-4-5-11-21(24)18-13-15(20(18,2)3)14-9-10-17(23-19(14)21)16-8-6-7-12-22-16/h6-10,12,15,18,24H,4-5,11,13H2,1-3H3/t15-,18-,21+/m1/s1
InChIKeyFZYXUSPFIDHEPH-FPDPHYFHSA-N
MW322.45 g/mol
LogP4.66
Rot. Bonds4

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

(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol (PubChem CID 101383238) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol.

Molecular Properties

Compound Name(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
PubChem CID101383238
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
SMILESCCCC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H26N2O/c1-4-5-11-21(24)18-13-15(20(18,2)3)14-9-10-17(23-19(14)21)16-8-6-7-12-22-16/h6-10,12,15,18,24H,4-5,11,13H2,1-3H3/t15-,18-,21+/m1/s1
InChIKeyFZYXUSPFIDHEPH-FPDPHYFHSA-N
XLogP4.66
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The IUPAC name of (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol (CID 101383238) is (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol.
What is the SMILES notation for (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The canonical SMILES for (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol is CCCC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The InChIKey is FZYXUSPFIDHEPH-FPDPHYFHSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-5-11-21(24)18-13-15(20(18,2)3)14-9-10-17(23-19(14)21)16-8-6-7-12-22-16/h6-10,12,15,18,24H,4-5,11,13H2,1-3H3/t15-,18-,21+/m1/s1.
What are the key properties of (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol has a molecular weight of 322.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol is sourced from PubChem (CID 101383238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).