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

C24H24N2 — CID 11099896

IUPAC(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccn3)ccc12
InChIInChI=1S/C24H24N2/c1-24(2)19-15-20(24)18(14-16-8-4-3-5-9-16)23-17(19)11-12-22(26-23)21-10-6-7-13-25-21/h3-13,18-20H,14-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyPJVKJASOEXJAKX-AQNXPRMDSA-N
MW340.47 g/mol
LogP5.61
Rot. Bonds3

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

(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 11099896) has the molecular formula C24H24N2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID11099896
Molecular FormulaC24H24N2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccn3)ccc12
InChIInChI=1S/C24H24N2/c1-24(2)19-15-20(24)18(14-16-8-4-3-5-9-16)23-17(19)11-12-22(26-23)21-10-6-7-13-25-21/h3-13,18-20H,14-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyPJVKJASOEXJAKX-AQNXPRMDSA-N
XLogP5.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 11099896) is (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC1(C)[C@@H]2C[C@H]1[C@@H](Cc1ccccc1)c1nc(-c3ccccn3)ccc12.
What is the InChIKey of (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is PJVKJASOEXJAKX-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H24N2/c1-24(2)19-15-20(24)18(14-16-8-4-3-5-9-16)23-17(19)11-12-22(26-23)21-10-6-7-13-25-21/h3-13,18-20H,14-15H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 340.47 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 11099896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).