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

C16H24N4O — CID 140983536

IUPAC6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CCC1CCNCC1)N32
InChIInChI=1S/C16H24N4O/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
InChIKeyHLOQQFLNIBHKLT-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.27
Rot. Bonds3

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

6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (PubChem CID 140983536) has the molecular formula C16H24N4O and a molecular weight of 288.39 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.

Molecular Properties

Compound Name6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
PubChem CID140983536
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CCC1CCNCC1)N32
InChIInChI=1S/C16H24N4O/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
InChIKeyHLOQQFLNIBHKLT-UHFFFAOYSA-N
XLogP0.27
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,2,2-Trifluoro-1-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-ylmethyl)piperidin-1-yl]ethanone
CID 140977075
6-[[1-(2,2,3,3,3-Pentafluoropropanoyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
CID 140983532
6-[[1-(Trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
CID 140983543
6-[[1-(2,2,2-Trifluoroacetyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
CID 140983545
6-(3-Piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
CID 140983530
Tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate
CID 140983533
6-(2-Piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
CID 140983535
6-(Piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one;dihydrochloride
CID 140983546
6-(3-Piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
CID 140983531
6-(2-Piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene
CID 140983538
6-(Piperidin-4-ylmethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
CID 140983547

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?
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 (CID 140983536) is 6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.
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?
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 is 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?
The InChIKey is HLOQQFLNIBHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/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.
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?
6-(2-piperidin-4-ylethyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one has a molecular weight of 288.39 g/mol, XLogP of 0.27, 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 is sourced from PubChem (CID 140983536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).