3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid

C19H22ClN3O5 — CID 175247455

IUPAC3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid
SMILESCC(=O)Oc1cn(C2CC2)c2cc(Cl)c(NCCNCCC(=O)O)cc2c1=O
InChIInChI=1S/C19H22ClN3O5/c1-11(24)28-17-10-23(12-2-3-12)16-9-14(20)15(8-13(16)19(17)27)22-7-6-21-5-4-18(25)26/h8-10,12,21-22H,2-7H2,1H3,(H,25,26)
InChIKeySDEMTTBQHDNDTJ-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.39
Rot. Bonds9

About 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid

3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid (PubChem CID 175247455) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid
PubChem CID175247455
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid
SMILESCC(=O)Oc1cn(C2CC2)c2cc(Cl)c(NCCNCCC(=O)O)cc2c1=O
InChIInChI=1S/C19H22ClN3O5/c1-11(24)28-17-10-23(12-2-3-12)16-9-14(20)15(8-13(16)19(17)27)22-7-6-21-5-4-18(25)26/h8-10,12,21-22H,2-7H2,1H3,(H,25,26)
InChIKeySDEMTTBQHDNDTJ-UHFFFAOYSA-N
XLogP2.39
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid with MolForge

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Related Compounds

7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethylamino)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 59821914
3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid
CID 69380916
2-[(3-carboxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylazanium chloride
CID 66524263
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
7-chloro-6-[2-(2-cyanoethoxy)ethylamino]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 53376683
6-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 143325334
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-cyclopropyl-6-fluoro-4-oxo-7-[2-(2-oxopropylamino)ethylamino]quinoline-3-carboxylic acid
CID 91337608
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70458067
1-cyclopropyl-7-(dimethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 68798582
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid (CID 175247455) is 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid is CC(=O)Oc1cn(C2CC2)c2cc(Cl)c(NCCNCCC(=O)O)cc2c1=O.
What is the InChIKey of 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid?
The InChIKey is SDEMTTBQHDNDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-11(24)28-17-10-23(12-2-3-12)16-9-14(20)15(8-13(16)19(17)27)22-7-6-21-5-4-18(25)26/h8-10,12,21-22H,2-7H2,1H3,(H,25,26).
What are the key properties of 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid?
3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid has a molecular weight of 407.85 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid is sourced from PubChem (CID 175247455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).