8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C28H31N5O2 — CID 70225527

IUPAC8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCC(CCC)c1nnc2c(=O)[nH]c3cc(C(=O)N4Cc5ccccc5C4)c(C4CC4)cc3n12
InChIInChI=1S/C28H31N5O2/c1-3-7-18(8-4-2)25-30-31-26-27(34)29-23-13-22(21(17-11-12-17)14-24(23)33(25)26)28(35)32-15-19-9-5-6-10-20(19)16-32/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3,(H,29,34)
InChIKeyDPSQJORXXMPVEG-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.29
Rot. Bonds7

About 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 70225527) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID70225527
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCC(CCC)c1nnc2c(=O)[nH]c3cc(C(=O)N4Cc5ccccc5C4)c(C4CC4)cc3n12
InChIInChI=1S/C28H31N5O2/c1-3-7-18(8-4-2)25-30-31-26-27(34)29-23-13-22(21(17-11-12-17)14-24(23)33(25)26)28(35)32-15-19-9-5-6-10-20(19)16-32/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3,(H,29,34)
InChIKeyDPSQJORXXMPVEG-UHFFFAOYSA-N
XLogP5.29
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 70225527) is 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCC(CCC)c1nnc2c(=O)[nH]c3cc(C(=O)N4Cc5ccccc5C4)c(C4CC4)cc3n12.
What is the InChIKey of 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is DPSQJORXXMPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-3-7-18(8-4-2)25-30-31-26-27(34)29-23-13-22(21(17-11-12-17)14-24(23)33(25)26)28(35)32-15-19-9-5-6-10-20(19)16-32/h5-6,9-10,13-14,17-18H,3-4,7-8,11-12,15-16H2,1-2H3,(H,29,34).
What are the key properties of 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 469.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 70225527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).