(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C23H28N2 — CID 122576810

IUPAC(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESc1ccc(CN2CC[C@@H]3C[C@@H]2c2cc(N4CCCCC4)ccc23)cc1
InChIInChI=1S/C23H28N2/c1-3-7-18(8-4-1)17-25-14-11-19-15-23(25)22-16-20(9-10-21(19)22)24-12-5-2-6-13-24/h1,3-4,7-10,16,19,23H,2,5-6,11-15,17H2/t19-,23-/m1/s1
InChIKeyYZLYCEZITBWPEY-AUSIDOKSSA-N
MW332.49 g/mol
LogP5.11
Rot. Bonds3

About (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 122576810) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID122576810
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESc1ccc(CN2CC[C@@H]3C[C@@H]2c2cc(N4CCCCC4)ccc23)cc1
InChIInChI=1S/C23H28N2/c1-3-7-18(8-4-1)17-25-14-11-19-15-23(25)22-16-20(9-10-21(19)22)24-12-5-2-6-13-24/h1,3-4,7-10,16,19,23H,2,5-6,11-15,17H2/t19-,23-/m1/s1
InChIKeyYZLYCEZITBWPEY-AUSIDOKSSA-N
XLogP5.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 122576810) is (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is c1ccc(CN2CC[C@@H]3C[C@@H]2c2cc(N4CCCCC4)ccc23)cc1.
What is the InChIKey of (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is YZLYCEZITBWPEY-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H28N2/c1-3-7-18(8-4-1)17-25-14-11-19-15-23(25)22-16-20(9-10-21(19)22)24-12-5-2-6-13-24/h1,3-4,7-10,16,19,23H,2,5-6,11-15,17H2/t19-,23-/m1/s1.
What are the key properties of (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 332.49 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 122576810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).