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

C17H15N5O3 — CID 56921093

IUPAC4-(methoxymethyl)-11-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(-c4ccccc4OC)ccc3n2n1
InChIInChI=1S/C17H15N5O3/c1-24-10-15-19-17-18-9-11-12(22(17)20-15)7-8-21(16(11)23)13-5-3-4-6-14(13)25-2/h3-9H,10H2,1-2H3
InChIKeyCRDCJZKOYGPHKJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.58
Rot. Bonds4

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

4-(methoxymethyl)-11-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56921093) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56921093
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-(methoxymethyl)-11-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(-c4ccccc4OC)ccc3n2n1
InChIInChI=1S/C17H15N5O3/c1-24-10-15-19-17-18-9-11-12(22(17)20-15)7-8-21(16(11)23)13-5-3-4-6-14(13)25-2/h3-9H,10H2,1-2H3
InChIKeyCRDCJZKOYGPHKJ-UHFFFAOYSA-N
XLogP1.58
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(methoxymethyl)-11-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56921093) is 4-(methoxymethyl)-11-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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(-c4ccccc4OC)ccc3n2n1.
What is the InChIKey of 4-(methoxymethyl)-11-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is CRDCJZKOYGPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-24-10-15-19-17-18-9-11-12(22(17)20-15)7-8-21(16(11)23)13-5-3-4-6-14(13)25-2/h3-9H,10H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-11-(2-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-(2-methoxyphenyl)-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 337.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-(2-methoxyphenyl)-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 56921093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).