3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate

C23H22N3O5+ — CID 121478324

IUPAC3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
SMILESCc1oc2c(c1C(=O)OCCC[n+]1ccc(N(C)C)cc1)C(=O)c1ncccc1C2=O
InChIInChI=1S/C23H22N3O5/c1-14-17(18-21(28)19-16(6-4-9-24-19)20(27)22(18)31-14)23(29)30-13-5-10-26-11-7-15(8-12-26)25(2)3/h4,6-9,11-12H,5,10,13H2,1-3H3/q+1
InChIKeyXZDFSMDCOOEURC-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.36
Rot. Bonds6

About 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate

3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate (PubChem CID 121478324) has the molecular formula C23H22N3O5+ and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate.

Molecular Properties

Compound Name3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
PubChem CID121478324
Molecular FormulaC23H22N3O5+
Molecular Weight420.45 g/mol
Exact Mass420.16
IUPAC Name3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
SMILESCc1oc2c(c1C(=O)OCCC[n+]1ccc(N(C)C)cc1)C(=O)c1ncccc1C2=O
InChIInChI=1S/C23H22N3O5/c1-14-17(18-21(28)19-16(6-4-9-24-19)20(27)22(18)31-14)23(29)30-13-5-10-26-11-7-15(8-12-26)25(2)3/h4,6-9,11-12H,5,10,13H2,1-3H3/q+1
InChIKeyXZDFSMDCOOEURC-UHFFFAOYSA-N
XLogP2.36
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylic acid
CID 121472574
sodium;hydride;2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate;2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylic acid
CID 162207087
bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
CID 157232925
ethyl 2-methyl-4,9-dioxothieno[2,3-g]quinoline-3-carboxylate
CID 121478354
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
2-(dimethylamino)naphtho[2,1-g]quinoline-7,12-dione
CID 23239458
9-(dimethylamino)-11-methylpyrido[2,3-b]acridine-5,12-dione
CID 11823262
ethyl 10-bromo-5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 44567523
ethyl (3R)-3-amino-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
CID 25179522
ethyl 9-(4-methylphenyl)-5,10-dioxopyrido[4,3-g]quinoline-7-carboxylate
CID 11280197

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The IUPAC name of 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate (CID 121478324) is 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate.
What is the SMILES notation for 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The canonical SMILES for 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate is Cc1oc2c(c1C(=O)OCCC[n+]1ccc(N(C)C)cc1)C(=O)c1ncccc1C2=O.
What is the InChIKey of 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The InChIKey is XZDFSMDCOOEURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O5/c1-14-17(18-21(28)19-16(6-4-9-24-19)20(27)22(18)31-14)23(29)30-13-5-10-26-11-7-15(8-12-26)25(2)3/h4,6-9,11-12H,5,10,13H2,1-3H3/q+1.
What are the key properties of 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)pyridin-1-ium-1-yl]propyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate is sourced from PubChem (CID 121478324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).