7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

C19H22ClN3O5 — CID 59821957

IUPAC7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
SMILES[C-]#[N+]CCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(CC)c2cc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-3-23-12-14(19(25)26)18(24)13-10-16(15(20)11-17(13)23)22-5-7-28-9-8-27-6-4-21-2/h10-12,22H,3-9H2,1H3,(H,25,26)
InChIKeyWCQGZGGTXUBEDZ-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.74
Rot. Bonds11

About 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59821957) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
PubChem CID59821957
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
SMILES[C-]#[N+]CCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(CC)c2cc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-3-23-12-14(19(25)26)18(24)13-10-16(15(20)11-17(13)23)22-5-7-28-9-8-27-6-4-21-2/h10-12,22H,3-9H2,1H3,(H,25,26)
InChIKeyWCQGZGGTXUBEDZ-UHFFFAOYSA-N
XLogP2.74
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 53376795
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
6-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 143325334
7-chloro-6-[2-(2-cyanoethoxy)ethylamino]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 53376683
2-(2-aminoethoxy)ethanol;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 158247032
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
1-ethyl-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)ethylamino]quinoline-3-carboxylic acid
CID 170455415
1-cyclopropyl-7-(dimethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 68798582
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 59821957) is 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is [C-]#[N+]CCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(CC)c2cc1Cl.
What is the InChIKey of 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WCQGZGGTXUBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-3-23-12-14(19(25)26)18(24)13-10-16(15(20)11-17(13)23)22-5-7-28-9-8-27-6-4-21-2/h10-12,22H,3-9H2,1H3,(H,25,26).
What are the key properties of 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?
7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59821957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).