6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid

C20H26N2O6 — CID 143226840

IUPAC6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2cc(CCCNCCC(=O)O)cc(OC)c21
InChIInChI=1S/C20H26N2O6/c1-3-9-22-12-15(20(26)27)19(25)14-10-13(11-16(28-2)18(14)22)5-4-7-21-8-6-17(23)24/h10-12,21H,3-9H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyOAIIMICDQRLITB-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.12
Rot. Bonds11

About 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid

6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid (PubChem CID 143226840) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid
PubChem CID143226840
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2cc(CCCNCCC(=O)O)cc(OC)c21
InChIInChI=1S/C20H26N2O6/c1-3-9-22-12-15(20(26)27)19(25)14-10-13(11-16(28-2)18(14)22)5-4-7-21-8-6-17(23)24/h10-12,21H,3-9H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyOAIIMICDQRLITB-UHFFFAOYSA-N
XLogP2.12
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The IUPAC name of 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid (CID 143226840) is 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid is CCCn1cc(C(=O)O)c(=O)c2cc(CCCNCCC(=O)O)cc(OC)c21.
What is the InChIKey of 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The InChIKey is OAIIMICDQRLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-9-22-12-15(20(26)27)19(25)14-10-13(11-16(28-2)18(14)22)5-4-7-21-8-6-17(23)24/h10-12,21H,3-9H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid?
6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-carboxyethylamino)propyl]-8-methoxy-4-oxo-1-propylquinoline-3-carboxylic acid is sourced from PubChem (CID 143226840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).