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

C21H16N6O — CID 16653892

IUPAC11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCc1ccccc1
InChIInChI=1S/C21H16N6O/c28-20-17-14-23-21-24-19(16-7-4-10-22-13-16)25-27(21)18(17)9-12-26(20)11-8-15-5-2-1-3-6-15/h1-7,9-10,12-14H,8,11H2
InChIKeyGCOKGCUNRJXNDB-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.74
Rot. Bonds4

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

11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653892) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 11-(2-phenylethyl)-4-pyridin-3-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 Name11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653892
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCc1ccccc1
InChIInChI=1S/C21H16N6O/c28-20-17-14-23-21-24-19(16-7-4-10-22-13-16)25-27(21)18(17)9-12-26(20)11-8-15-5-2-1-3-6-15/h1-7,9-10,12-14H,8,11H2
InChIKeyGCOKGCUNRJXNDB-UHFFFAOYSA-N
XLogP2.74
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-phenylethyl)-4-pyridin-3-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 11-(2-phenylethyl)-4-pyridin-3-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 11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653892) is 11-(2-phenylethyl)-4-pyridin-3-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 11-(2-phenylethyl)-4-pyridin-3-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 11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCc1ccccc1.
What is the InChIKey of 11-(2-phenylethyl)-4-pyridin-3-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 GCOKGCUNRJXNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c28-20-17-14-23-21-24-19(16-7-4-10-22-13-16)25-27(21)18(17)9-12-26(20)11-8-15-5-2-1-3-6-15/h1-7,9-10,12-14H,8,11H2.
What are the key properties of 11-(2-phenylethyl)-4-pyridin-3-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-phenylethyl)-4-pyridin-3-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 368.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethyl)-4-pyridin-3-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 16653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).