6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride

C16H26Cl2N4O — CID 140983535

IUPAC6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CCC1CCNCC1)N32
InChIInChI=1S/C16H24N4O.2ClH/c21-16-14-10-18-15-3-1-2-13(20(14)15)11-19(16)9-6-12-4-7-17-8-5-12;;/h1-3,12-14,17-18H,4-11H2;2*1H
InChIKeyFLNQTHWIQODHEM-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.12
Rot. Bonds3

About 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride

6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (PubChem CID 140983535) has the molecular formula C16H26Cl2N4O and a molecular weight of 361.32 g/mol. Its IUPAC name is 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.

Molecular Properties

Compound Name6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
PubChem CID140983535
Molecular FormulaC16H26Cl2N4O
Molecular Weight361.32 g/mol
Exact Mass360.15
IUPAC Name6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CCC1CCNCC1)N32
InChIInChI=1S/C16H24N4O.2ClH/c21-16-14-10-18-15-3-1-2-13(20(14)15)11-19(16)9-6-12-4-7-17-8-5-12;;/h1-3,12-14,17-18H,4-11H2;2*1H
InChIKeyFLNQTHWIQODHEM-UHFFFAOYSA-N
XLogP1.12
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The IUPAC name of 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (CID 140983535) is 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.
What is the SMILES notation for 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The canonical SMILES for 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is Cl.Cl.O=C1C2CNC3=CC=CC(CN1CCC1CCNCC1)N32.
What is the InChIKey of 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The InChIKey is FLNQTHWIQODHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.2ClH/c21-16-14-10-18-15-3-1-2-13(20(14)15)11-19(16)9-6-12-4-7-17-8-5-12;;/h1-3,12-14,17-18H,4-11H2;2*1H.
What are the key properties of 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride has a molecular weight of 361.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is sourced from PubChem (CID 140983535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).