9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride

C14H19ClN4O — CID 137251867

IUPAC9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2nc3c(c2[nH]1)CCC3
InChIInChI=1S/C14H18N4O.ClH/c19-13-8-12(9-4-6-15-7-5-9)18-14(16-13)10-2-1-3-11(10)17-18;/h8-9,15H,1-7H2,(H,16,19);1H
InChIKeyXSIWOBDOEIOXQJ-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.40
Rot. Bonds1

About 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride

9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride (PubChem CID 137251867) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride.

Molecular Properties

Compound Name9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride
PubChem CID137251867
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2nc3c(c2[nH]1)CCC3
InChIInChI=1S/C14H18N4O.ClH/c19-13-8-12(9-4-6-15-7-5-9)18-14(16-13)10-2-1-3-11(10)17-18;/h8-9,15H,1-7H2,(H,16,19);1H
InChIKeyXSIWOBDOEIOXQJ-UHFFFAOYSA-N
XLogP1.40
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride?
The IUPAC name of 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride (CID 137251867) is 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride.
What is the SMILES notation for 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride?
The canonical SMILES for 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride is Cl.O=c1cc(C2CCNCC2)n2nc3c(c2[nH]1)CCC3.
What is the InChIKey of 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride?
The InChIKey is XSIWOBDOEIOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.ClH/c19-13-8-12(9-4-6-15-7-5-9)18-14(16-13)10-2-1-3-11(10)17-18;/h8-9,15H,1-7H2,(H,16,19);1H.
What are the key properties of 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride?
9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride has a molecular weight of 294.79 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-piperidin-4-yl-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one;hydrochloride is sourced from PubChem (CID 137251867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).