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

C22H22N6O — CID 58266437

IUPAC12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(N)=O)cc5c4c3)cc2)CC1
InChIInChI=1S/C22H22N6O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15/h2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26)
InChIKeyJAPRUHQEXJGMCA-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.63
Rot. Bonds3

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

12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide (PubChem CID 58266437) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide.

Molecular Properties

Compound Name12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
PubChem CID58266437
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(N)=O)cc5c4c3)cc2)CC1
InChIInChI=1S/C22H22N6O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15/h2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26)
InChIKeyJAPRUHQEXJGMCA-UHFFFAOYSA-N
XLogP2.63
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The IUPAC name of 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide (CID 58266437) is 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide.
What is the SMILES notation for 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The canonical SMILES for 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide is CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(N)=O)cc5c4c3)cc2)CC1.
What is the InChIKey of 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The InChIKey is JAPRUHQEXJGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15/h2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26).
What are the key properties of 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide is sourced from PubChem (CID 58266437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).