6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid

C24H33N3O3 — CID 66588003

IUPAC6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCc2c(n(CCC3CCCCC3)c3ncccc23)C1
InChIInChI=1S/C24H33N3O3/c28-22(10-4-5-11-23(29)30)26-15-13-19-20-9-6-14-25-24(20)27(21(19)17-26)16-12-18-7-2-1-3-8-18/h6,9,14,18H,1-5,7-8,10-13,15-17H2,(H,29,30)
InChIKeyNHJRIMFHPIYRDM-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.54
Rot. Bonds8

About 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid

6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid (PubChem CID 66588003) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
PubChem CID66588003
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCc2c(n(CCC3CCCCC3)c3ncccc23)C1
InChIInChI=1S/C24H33N3O3/c28-22(10-4-5-11-23(29)30)26-15-13-19-20-9-6-14-25-24(20)27(21(19)17-26)16-12-18-7-2-1-3-8-18/h6,9,14,18H,1-5,7-8,10-13,15-17H2,(H,29,30)
InChIKeyNHJRIMFHPIYRDM-UHFFFAOYSA-N
XLogP4.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid (CID 66588003) is 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCc2c(n(CCC3CCCCC3)c3ncccc23)C1.
What is the InChIKey of 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?
The InChIKey is NHJRIMFHPIYRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-22(10-4-5-11-23(29)30)26-15-13-19-20-9-6-14-25-24(20)27(21(19)17-26)16-12-18-7-2-1-3-8-18/h6,9,14,18H,1-5,7-8,10-13,15-17H2,(H,29,30).
What are the key properties of 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?
6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid has a molecular weight of 411.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(2-cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid is sourced from PubChem (CID 66588003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).