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

C23H28N2 — CID 46902378

IUPAC9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESc1ccc(CN2CCC3CC2c2cc(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
InChIKeyYZLYCEZITBWPEY-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.11
Rot. Bonds3

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

9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 46902378) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID46902378
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESc1ccc(CN2CCC3CC2c2cc(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
InChIKeyYZLYCEZITBWPEY-UHFFFAOYSA-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 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 46902378) is 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 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is c1ccc(CN2CCC3CC2c2cc(N4CCCCC4)ccc23)cc1.
What is the InChIKey of 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is YZLYCEZITBWPEY-UHFFFAOYSA-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.
What are the key properties of 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
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 9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 46902378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).