cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C23H32N2O — CID 122578144

IUPACcyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC2C[C@@H]1c1cc(N3CCCCC3)ccc12
InChIInChI=1S/C23H32N2O/c26-23(17-7-3-1-4-8-17)25-14-11-18-15-22(25)21-16-19(9-10-20(18)21)24-12-5-2-6-13-24/h9-10,16-18,22H,1-8,11-15H2/t18?,22-/m1/s1
InChIKeyWKXYMIIZKYQVJX-LMNIDFBRSA-N
MW352.52 g/mol
LogP5.02
Rot. Bonds2

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

cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 122578144) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID122578144
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Namecyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC2C[C@@H]1c1cc(N3CCCCC3)ccc12
InChIInChI=1S/C23H32N2O/c26-23(17-7-3-1-4-8-17)25-14-11-18-15-22(25)21-16-19(9-10-20(18)21)24-12-5-2-6-13-24/h9-10,16-18,22H,1-8,11-15H2/t18?,22-/m1/s1
InChIKeyWKXYMIIZKYQVJX-LMNIDFBRSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 122578144) is cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(C1CCCCC1)N1CCC2C[C@@H]1c1cc(N3CCCCC3)ccc12.
What is the InChIKey of cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is WKXYMIIZKYQVJX-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H32N2O/c26-23(17-7-3-1-4-8-17)25-14-11-18-15-22(25)21-16-19(9-10-20(18)21)24-12-5-2-6-13-24/h9-10,16-18,22H,1-8,11-15H2/t18?,22-/m1/s1.
What are the key properties of cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 352.52 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 122578144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).