12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

C22H22N5O2+ — CID 117072206

IUPAC12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
SMILESC[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)O)cc5c4c3)cc2)CC1
InChIInChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)/p+1
InChIKeyAVGXCPYDUVBUKP-UHFFFAOYSA-O
MW388.45 g/mol
LogP1.81
Rot. Bonds3

About 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (PubChem CID 117072206) has the molecular formula C22H22N5O2+ and a molecular weight of 388.45 g/mol. Its IUPAC name is 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
PubChem CID117072206
Molecular FormulaC22H22N5O2+
Molecular Weight388.45 g/mol
Exact Mass388.18
IUPAC Name12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
SMILESC[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)O)cc5c4c3)cc2)CC1
InChIInChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)/p+1
InChIKeyAVGXCPYDUVBUKP-UHFFFAOYSA-O
XLogP1.81
TPSA86.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The IUPAC name of 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (CID 117072206) is 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.
What is the SMILES notation for 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The canonical SMILES for 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)O)cc5c4c3)cc2)CC1.
What is the InChIKey of 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The InChIKey is AVGXCPYDUVBUKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)/p+1.
What are the key properties of 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 117072206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).