4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid

C18H18N4O5 — CID 4678483

IUPAC4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)CCC(=O)O)OCO3
InChIInChI=1S/C18H18N4O5/c19-9-12-6-11-7-14-15(27-10-26-14)8-13(11)22-18(12)21-5-1-4-20-16(23)2-3-17(24)25/h6-8H,1-5,10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyOAWYUTSVGSLZBS-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.62
Rot. Bonds8

About 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid

4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid (PubChem CID 4678483) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
PubChem CID4678483
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)CCC(=O)O)OCO3
InChIInChI=1S/C18H18N4O5/c19-9-12-6-11-7-14-15(27-10-26-14)8-13(11)22-18(12)21-5-1-4-20-16(23)2-3-17(24)25/h6-8H,1-5,10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyOAWYUTSVGSLZBS-UHFFFAOYSA-N
XLogP1.62
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid (CID 4678483) is 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid is N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)CCC(=O)O)OCO3.
What is the InChIKey of 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid?
The InChIKey is OAWYUTSVGSLZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c19-9-12-6-11-7-14-15(27-10-26-14)8-13(11)22-18(12)21-5-1-4-20-16(23)2-3-17(24)25/h6-8H,1-5,10H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid?
4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid has a molecular weight of 370.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4678483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).