12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one

C16H20N4O — CID 91484454

IUPAC12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
SMILESO=C1NNC(CN2CCCCC2)=C2CNc3cccc1c32
InChIInChI=1S/C16H20N4O/c21-16-11-5-4-6-13-15(11)12(9-17-13)14(18-19-16)10-20-7-2-1-3-8-20/h4-6,17-18H,1-3,7-10H2,(H,19,21)
InChIKeyZDANQHCXNUNIKB-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.56
Rot. Bonds2

About 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one

12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one (PubChem CID 91484454) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
PubChem CID91484454
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
SMILESO=C1NNC(CN2CCCCC2)=C2CNc3cccc1c32
InChIInChI=1S/C16H20N4O/c21-16-11-5-4-6-13-15(11)12(9-17-13)14(18-19-16)10-20-7-2-1-3-8-20/h4-6,17-18H,1-3,7-10H2,(H,19,21)
InChIKeyZDANQHCXNUNIKB-UHFFFAOYSA-N
XLogP1.56
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The IUPAC name of 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one (CID 91484454) is 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The canonical SMILES for 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one is O=C1NNC(CN2CCCCC2)=C2CNc3cccc1c32.
What is the InChIKey of 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The InChIKey is ZDANQHCXNUNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16-11-5-4-6-13-15(11)12(9-17-13)14(18-19-16)10-20-7-2-1-3-8-20/h4-6,17-18H,1-3,7-10H2,(H,19,21).
What are the key properties of 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one has a molecular weight of 284.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91484454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).