ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate

C24H26N4O2 — CID 23584165

IUPACethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C)c3cnccc3c2C)c1
InChIInChI=1S/C24H26N4O2/c1-4-30-24(29)18-7-8-23(26-27-28-11-5-6-12-28)21(14-18)20-13-16(2)22-15-25-10-9-19(22)17(20)3/h7-10,13-15H,4-6,11-12H2,1-3H3/b27-26+
InChIKeyJPVGCVFLINZXMG-CYYJNZCTSA-N
MW402.50 g/mol
LogP5.79
Rot. Bonds5

About ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 23584165) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID23584165
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nameethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C)c3cnccc3c2C)c1
InChIInChI=1S/C24H26N4O2/c1-4-30-24(29)18-7-8-23(26-27-28-11-5-6-12-28)21(14-18)20-13-16(2)22-15-25-10-9-19(22)17(20)3/h7-10,13-15H,4-6,11-12H2,1-3H3/b27-26+
InChIKeyJPVGCVFLINZXMG-CYYJNZCTSA-N
XLogP5.79
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583787
ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 71485478
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 102231942
ethyl 5,6,11-trimethylpyrido[4,3-b]carbazole-9-carboxylate
CID 156597825
ethyl 8-hydroxyisoquinoline-6-carboxylate
CID 137117771
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
CID 162680864
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 23584165) is ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C)c3cnccc3c2C)c1.
What is the InChIKey of ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is JPVGCVFLINZXMG-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-30-24(29)18-7-8-23(26-27-28-11-5-6-12-28)21(14-18)20-13-16(2)22-15-25-10-9-19(22)17(20)3/h7-10,13-15H,4-6,11-12H2,1-3H3/b27-26+.
What are the key properties of ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 402.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 23584165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).