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

C16H14N6O2 — CID 66504856

IUPAC4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(Cc4ccncc4)ccc3n2n1
InChIInChI=1S/C16H14N6O2/c1-24-10-14-19-16-18-8-12-13(22(16)20-14)4-7-21(15(12)23)9-11-2-5-17-6-3-11/h2-8H,9-10H2,1H3
InChIKeyHKPOBILZXAAGQD-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.03
Rot. Bonds4

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

4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504856) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504856
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(Cc4ccncc4)ccc3n2n1
InChIInChI=1S/C16H14N6O2/c1-24-10-14-19-16-18-8-12-13(22(16)20-14)4-7-21(15(12)23)9-11-2-5-17-6-3-11/h2-8H,9-10H2,1H3
InChIKeyHKPOBILZXAAGQD-UHFFFAOYSA-N
XLogP1.03
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504856) is 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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(Cc4ccncc4)ccc3n2n1.
What is the InChIKey of 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HKPOBILZXAAGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-24-10-14-19-16-18-8-12-13(22(16)20-14)4-7-21(15(12)23)9-11-2-5-17-6-3-11/h2-8H,9-10H2,1H3.
What are the key properties of 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-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 322.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-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 66504856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).