5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C16H19N5O2 — CID 69303458

IUPAC5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCN1CCN(C(=O)C2=NC=C3C=CC(=O)NC4=C3N2CC4)CC1
InChIInChI=1S/C16H19N5O2/c1-19-6-8-20(9-7-19)16(23)15-17-10-11-2-3-13(22)18-12-4-5-21(15)14(11)12/h2-3,10H,4-9H2,1H3,(H,18,22)
InChIKeyWOKXYRKIWSJARF-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.34
Rot. Bonds1

About 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 69303458) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID69303458
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCN1CCN(C(=O)C2=NC=C3C=CC(=O)NC4=C3N2CC4)CC1
InChIInChI=1S/C16H19N5O2/c1-19-6-8-20(9-7-19)16(23)15-17-10-11-2-3-13(22)18-12-4-5-21(15)14(11)12/h2-3,10H,4-9H2,1H3,(H,18,22)
InChIKeyWOKXYRKIWSJARF-UHFFFAOYSA-N
XLogP-0.34
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 69303458) is 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is CN1CCN(C(=O)C2=NC=C3C=CC(=O)NC4=C3N2CC4)CC1.
What is the InChIKey of 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is WOKXYRKIWSJARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19-6-8-20(9-7-19)16(23)15-17-10-11-2-3-13(22)18-12-4-5-21(15)14(11)12/h2-3,10H,4-9H2,1H3,(H,18,22).
What are the key properties of 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 313.36 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazine-1-carbonyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 69303458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).