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

C15H24Cl2N4O — CID 140983546

IUPAC6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CC1CCNCC1)N32
InChIInChI=1S/C15H22N4O.2ClH/c20-15-13-8-17-14-3-1-2-12(19(13)14)10-18(15)9-11-4-6-16-7-5-11;;/h1-3,11-13,16-17H,4-10H2;2*1H
InChIKeyMUSHHLLVEVWKGP-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.73
Rot. Bonds2

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

6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (PubChem CID 140983546) has the molecular formula C15H24Cl2N4O and a molecular weight of 347.29 g/mol. Its IUPAC name is 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.

Molecular Properties

Compound Name6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
PubChem CID140983546
Molecular FormulaC15H24Cl2N4O
Molecular Weight347.29 g/mol
Exact Mass346.13
IUPAC Name6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
SMILESCl.Cl.O=C1C2CNC3=CC=CC(CN1CC1CCNCC1)N32
InChIInChI=1S/C15H22N4O.2ClH/c20-15-13-8-17-14-3-1-2-12(19(13)14)10-18(15)9-11-4-6-16-7-5-11;;/h1-3,11-13,16-17H,4-10H2;2*1H
InChIKeyMUSHHLLVEVWKGP-UHFFFAOYSA-N
XLogP0.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The IUPAC name of 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride (CID 140983546) is 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride.
What is the SMILES notation for 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The canonical SMILES for 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is Cl.Cl.O=C1C2CNC3=CC=CC(CN1CC1CCNCC1)N32.
What is the InChIKey of 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
The InChIKey is MUSHHLLVEVWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.2ClH/c20-15-13-8-17-14-3-1-2-12(19(13)14)10-18(15)9-11-4-6-16-7-5-11;;/h1-3,11-13,16-17H,4-10H2;2*1H.
What are the key properties of 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride?
6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride is sourced from PubChem (CID 140983546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).