7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

C22H18N6O — CID 11849943

IUPAC7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccncc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C22H18N6O/c1-14-20-19-12-18(17-6-4-3-5-7-17)26-28(19)15(2)24-21(20)22(29)27(25-14)13-16-8-10-23-11-9-16/h3-12H,13H2,1-2H3
InChIKeyHGHDSZILHWMEEH-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.17
Rot. Bonds3

About 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 11849943) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.

Molecular Properties

Compound Name7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11849943
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccncc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C22H18N6O/c1-14-20-19-12-18(17-6-4-3-5-7-17)26-28(19)15(2)24-21(20)22(29)27(25-14)13-16-8-10-23-11-9-16/h3-12H,13H2,1-2H3
InChIKeyHGHDSZILHWMEEH-UHFFFAOYSA-N
XLogP3.17
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The IUPAC name of 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11849943) is 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.
What is the SMILES notation for 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The canonical SMILES for 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is Cc1nn(Cc2ccncc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12.
What is the InChIKey of 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is HGHDSZILHWMEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-14-20-19-12-18(17-6-4-3-5-7-17)26-28(19)15(2)24-21(20)22(29)27(25-14)13-16-8-10-23-11-9-16/h3-12H,13H2,1-2H3.
What are the key properties of 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one has a molecular weight of 382.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dimethyl-4-phenyl-11-(pyridin-4-ylmethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is sourced from PubChem (CID 11849943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).