2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C18H19N3O4 — CID 70398051

IUPAC2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESCN1CCN(c2c(C(=O)O)c(=O)c3cccc4c3n2CCC4=O)CC1
InChIInChI=1S/C18H19N3O4/c1-19-7-9-20(10-8-19)17-14(18(24)25)16(23)12-4-2-3-11-13(22)5-6-21(17)15(11)12/h2-4H,5-10H2,1H3,(H,24,25)
InChIKeyRFVBVBJTVFMDTL-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.04
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 70398051) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID70398051
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESCN1CCN(c2c(C(=O)O)c(=O)c3cccc4c3n2CCC4=O)CC1
InChIInChI=1S/C18H19N3O4/c1-19-7-9-20(10-8-19)17-14(18(24)25)16(23)12-4-2-3-11-13(22)5-6-21(17)15(11)12/h2-4H,5-10H2,1H3,(H,24,25)
InChIKeyRFVBVBJTVFMDTL-UHFFFAOYSA-N
XLogP1.04
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 70398051) is 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is CN1CCN(c2c(C(=O)O)c(=O)c3cccc4c3n2CCC4=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is RFVBVBJTVFMDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-7-9-20(10-8-19)17-14(18(24)25)16(23)12-4-2-3-11-13(22)5-6-21(17)15(11)12/h2-4H,5-10H2,1H3,(H,24,25).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 70398051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).