3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid

C20H24ClN3O5 — CID 69380916

IUPAC3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid
SMILESCOC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCN(C)CCC(=O)O)cc2c1=O
InChIInChI=1S/C20H24ClN3O5/c1-23(7-5-18(25)26)8-6-22-16-9-13-17(10-15(16)21)24(12-3-4-12)11-14(19(13)27)20(28)29-2/h9-12,22H,3-8H2,1-2H3,(H,25,26)
InChIKeyKAPIGDTWSGTDJI-UHFFFAOYSA-N
MW421.88 g/mol
LogP2.59
Rot. Bonds9

About 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid

3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid (PubChem CID 69380916) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid
PubChem CID69380916
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid
SMILESCOC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCN(C)CCC(=O)O)cc2c1=O
InChIInChI=1S/C20H24ClN3O5/c1-23(7-5-18(25)26)8-6-22-16-9-13-17(10-15(16)21)24(12-3-4-12)11-14(19(13)27)20(28)29-2/h9-12,22H,3-8H2,1-2H3,(H,25,26)
InChIKeyKAPIGDTWSGTDJI-UHFFFAOYSA-N
XLogP2.59
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
3-[2-[(3-acetyloxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylamino]propanoic acid
CID 175247455
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethylamino)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 59821914
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-cyclopropyl-7-(dimethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 68798582
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
4-methoxybutyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 146717195
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid (CID 69380916) is 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid is COC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCN(C)CCC(=O)O)cc2c1=O.
What is the InChIKey of 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid?
The InChIKey is KAPIGDTWSGTDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-23(7-5-18(25)26)8-6-22-16-9-13-17(10-15(16)21)24(12-3-4-12)11-14(19(13)27)20(28)29-2/h9-12,22H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid?
3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid has a molecular weight of 421.88 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-chloro-1-cyclopropyl-3-methoxycarbonyl-4-oxoquinolin-6-yl)amino]ethyl-methylamino]propanoic acid is sourced from PubChem (CID 69380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).