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

C17H26N4O — CID 140983531

IUPAC6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CCCC1CCNCC1)N32
InChIInChI=1S/C17H26N4O/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
InChIKeyMCMDGQQGFQOFDG-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.66
Rot. Bonds4

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

6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (PubChem CID 140983531) has the molecular formula C17H26N4O and a molecular weight of 302.42 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.

Molecular Properties

Compound Name6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
PubChem CID140983531
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CCCC1CCNCC1)N32
InChIInChI=1S/C17H26N4O/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
InChIKeyMCMDGQQGFQOFDG-UHFFFAOYSA-N
XLogP0.66
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.66
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?
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 (CID 140983531) is 6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.
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?
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 is 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?
The InChIKey is MCMDGQQGFQOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/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.
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?
6-(3-piperidin-4-ylpropyl)-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one has a molecular weight of 302.42 g/mol, XLogP of 0.66, 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 is sourced from PubChem (CID 140983531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).