3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid

C17H19N5O3 — CID 66505712

IUPAC3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
SMILESO=C(O)CCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
InChIInChI=1S/C17H19N5O3/c23-14(24)7-9-21-8-6-13-12(16(21)25)10-18-17-19-15(20-22(13)17)11-4-2-1-3-5-11/h6,8,10-11H,1-5,7,9H2,(H,23,24)
InChIKeyUAXHULCWLFKOHZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.96
Rot. Bonds4

About 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid

3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid (PubChem CID 66505712) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
PubChem CID66505712
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
SMILESO=C(O)CCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O
InChIInChI=1S/C17H19N5O3/c23-14(24)7-9-21-8-6-13-12(16(21)25)10-18-17-19-15(20-22(13)17)11-4-2-1-3-5-11/h6,8,10-11H,1-5,7,9H2,(H,23,24)
InChIKeyUAXHULCWLFKOHZ-UHFFFAOYSA-N
XLogP1.96
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid?
The IUPAC name of 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid (CID 66505712) is 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid.
What is the SMILES notation for 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid?
The canonical SMILES for 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid is O=C(O)CCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O.
What is the InChIKey of 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid?
The InChIKey is UAXHULCWLFKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-14(24)7-9-21-8-6-13-12(16(21)25)10-18-17-19-15(20-22(13)17)11-4-2-1-3-5-11/h6,8,10-11H,1-5,7,9H2,(H,23,24).
What are the key properties of 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid?
3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid has a molecular weight of 341.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid is sourced from PubChem (CID 66505712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).