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

C22H23N5O — CID 66504526

IUPAC4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(c1ccccc1)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
InChIInChI=1S/C22H23N5O/c1-15(16-8-4-2-5-9-16)26-13-12-19-18(21(26)28)14-23-22-24-20(25-27(19)22)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17H,3,6-7,10-11H2,1H3
InChIKeyAAQHEXXMHXZQHO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.10
Rot. Bonds3

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

4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504526) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-cyclohexyl-11-(1-phenylethyl)-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-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504526
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(c1ccccc1)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
InChIInChI=1S/C22H23N5O/c1-15(16-8-4-2-5-9-16)26-13-12-19-18(21(26)28)14-23-22-24-20(25-27(19)22)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17H,3,6-7,10-11H2,1H3
InChIKeyAAQHEXXMHXZQHO-UHFFFAOYSA-N
XLogP4.10
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-cyclohexyl-11-(1-phenylethyl)-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-cyclohexyl-11-(1-phenylethyl)-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-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504526) is 4-cyclohexyl-11-(1-phenylethyl)-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-cyclohexyl-11-(1-phenylethyl)-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-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CC(c1ccccc1)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O.
What is the InChIKey of 4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is AAQHEXXMHXZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15(16-8-4-2-5-9-16)26-13-12-19-18(21(26)28)14-23-22-24-20(25-27(19)22)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17H,3,6-7,10-11H2,1H3.
What are the key properties of 4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-cyclohexyl-11-(1-phenylethyl)-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 373.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-(1-phenylethyl)-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 66504526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).