6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride

C17H28Cl2N4O — CID 140983530

IUPAC6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CCCC1CCNCC1)N32
InChIInChI=1S/C17H26N4O.2ClH/c22-17-15-11-19-16-5-1-4-14(21(15)16)12-20(17)10-2-3-13-6-8-18-9-7-13;;/h1,4-5,13-15,18-19H,2-3,6-12H2;2*1H
InChIKeyGSOUVHGHPQAILX-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.51
Rot. Bonds4

About 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride

6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (PubChem CID 140983530) has the molecular formula C17H28Cl2N4O and a molecular weight of 375.34 g/mol. Its IUPAC name is 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.

Molecular Properties

Compound Name6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
PubChem CID140983530
Molecular FormulaC17H28Cl2N4O
Molecular Weight375.34 g/mol
Exact Mass374.16
IUPAC Name6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CCCC1CCNCC1)N32
InChIInChI=1S/C17H26N4O.2ClH/c22-17-15-11-19-16-5-1-4-14(21(15)16)12-20(17)10-2-3-13-6-8-18-9-7-13;;/h1,4-5,13-15,18-19H,2-3,6-12H2;2*1H
InChIKeyGSOUVHGHPQAILX-UHFFFAOYSA-N
XLogP1.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The IUPAC name of 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (CID 140983530) is 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.
What is the SMILES notation for 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The canonical SMILES for 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is Cl.Cl.O=C1C2CNC3=CC=CC(CN1CCCC1CCNCC1)N32.
What is the InChIKey of 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The InChIKey is GSOUVHGHPQAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2ClH/c22-17-15-11-19-16-5-1-4-14(21(15)16)12-20(17)10-2-3-13-6-8-18-9-7-13;;/h1,4-5,13-15,18-19H,2-3,6-12H2;2*1H.
What are the key properties of 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride has a molecular weight of 375.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is sourced from PubChem (CID 140983530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).