11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H28N8O — CID 58878189

IUPAC11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCN1CCN(CCCNc2nc3nc4c(c(=O)n3[nH]2)CN(C)CC4)CC1
InChIInChI=1S/C17H28N8O/c1-22-8-10-24(11-9-22)6-3-5-18-16-20-17-19-14-4-7-23(2)12-13(14)15(26)25(17)21-16/h3-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyIVZQIFNADPLZOR-UHFFFAOYSA-N
MW360.47 g/mol
LogP-0.55
Rot. Bonds5

About 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 58878189) has the molecular formula C17H28N8O and a molecular weight of 360.47 g/mol. Its IUPAC name is 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID58878189
Molecular FormulaC17H28N8O
Molecular Weight360.47 g/mol
Exact Mass360.24
IUPAC Name11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCN1CCN(CCCNc2nc3nc4c(c(=O)n3[nH]2)CN(C)CC4)CC1
InChIInChI=1S/C17H28N8O/c1-22-8-10-24(11-9-22)6-3-5-18-16-20-17-19-14-4-7-23(2)12-13(14)15(26)25(17)21-16/h3-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyIVZQIFNADPLZOR-UHFFFAOYSA-N
XLogP-0.55
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 58878189) is 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CN1CCN(CCCNc2nc3nc4c(c(=O)n3[nH]2)CN(C)CC4)CC1.
What is the InChIKey of 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IVZQIFNADPLZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O/c1-22-8-10-24(11-9-22)6-3-5-18-16-20-17-19-14-4-7-23(2)12-13(14)15(26)25(17)21-16/h3-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 360.47 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-[3-(4-methylpiperazin-1-yl)propylamino]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 58878189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).