4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H19N7O2 — CID 66504953

IUPAC4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(N4CCN(C)CC4)ccc3n2n1
InChIInChI=1S/C15H19N7O2/c1-19-5-7-20(8-6-19)21-4-3-12-11(14(21)23)9-16-15-17-13(10-24-2)18-22(12)15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRBRXXADDSOSXCM-UHFFFAOYSA-N
MW329.36 g/mol
LogP-0.53
Rot. Bonds3

About 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504953) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504953
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(N4CCN(C)CC4)ccc3n2n1
InChIInChI=1S/C15H19N7O2/c1-19-5-7-20(8-6-19)21-4-3-12-11(14(21)23)9-16-15-17-13(10-24-2)18-22(12)15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRBRXXADDSOSXCM-UHFFFAOYSA-N
XLogP-0.53
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504953) is 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nc2ncc3c(=O)n(N4CCN(C)CC4)ccc3n2n1.
What is the InChIKey of 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is RBRXXADDSOSXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-19-5-7-20(8-6-19)21-4-3-12-11(14(21)23)9-16-15-17-13(10-24-2)18-22(12)15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 329.36 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).