ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate

C19H26N4O3 — CID 22749507

IUPACethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCn1cc(C(=O)OCC)c(=O)c2ccc(/N=N/N(C)C)cc21
InChIInChI=1S/C19H26N4O3/c1-5-7-8-11-23-13-16(19(25)26-6-2)18(24)15-10-9-14(12-17(15)23)20-21-22(3)4/h9-10,12-13H,5-8,11H2,1-4H3/b21-20+
InChIKeyWHNKWFSVWHEDIG-QZQOTICOSA-N
MW358.44 g/mol
LogP3.93
Rot. Bonds8

About ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate

ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate (PubChem CID 22749507) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
PubChem CID22749507
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCn1cc(C(=O)OCC)c(=O)c2ccc(/N=N/N(C)C)cc21
InChIInChI=1S/C19H26N4O3/c1-5-7-8-11-23-13-16(19(25)26-6-2)18(24)15-10-9-14(12-17(15)23)20-21-22(3)4/h9-10,12-13H,5-8,11H2,1-4H3/b21-20+
InChIKeyWHNKWFSVWHEDIG-QZQOTICOSA-N
XLogP3.93
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
CID 22626917
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
CID 71660714
ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate
CID 22212761
ethyl 1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 600067

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate (CID 22749507) is ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate is CCCCCn1cc(C(=O)OCC)c(=O)c2ccc(/N=N/N(C)C)cc21.
What is the InChIKey of ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate?
The InChIKey is WHNKWFSVWHEDIG-QZQOTICOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-7-8-11-23-13-16(19(25)26-6-2)18(24)15-10-9-14(12-17(15)23)20-21-22(3)4/h9-10,12-13H,5-8,11H2,1-4H3/b21-20+.
What are the key properties of ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate?
ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate is sourced from PubChem (CID 22749507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).