3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid

C17H18N2O4 — CID 152744887

IUPAC3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
SMILESCCOC(=O)N1CCc2nc3ccccc3c(C(=O)O)c2CC1
InChIInChI=1S/C17H18N2O4/c1-2-23-17(22)19-9-7-12-14(8-10-19)18-13-6-4-3-5-11(13)15(12)16(20)21/h3-6H,2,7-10H2,1H3,(H,20,21)
InChIKeyUKAIISZNGOGAIF-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds2

About 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid

3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid (PubChem CID 152744887) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
PubChem CID152744887
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
SMILESCCOC(=O)N1CCc2nc3ccccc3c(C(=O)O)c2CC1
InChIInChI=1S/C17H18N2O4/c1-2-23-17(22)19-9-7-12-14(8-10-19)18-13-6-4-3-5-11(13)15(12)16(20)21/h3-6H,2,7-10H2,1H3,(H,20,21)
InChIKeyUKAIISZNGOGAIF-UHFFFAOYSA-N
XLogP2.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54532612
1,2,3,4-tetrahydroacridine-9-carboxylic acid;hydrate
CID 16667447
ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54448460
phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54436714
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
ethyl 10-carbamoyl-8-methoxy-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate
CID 10782569
ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate
CID 135367920
2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 933509
7-chloro-2-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 170264891
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
ethyl 5-amino-7-chloro-3,4-dihydro-1H-benzo[b][1,7]naphthyridine-2-carboxylate
CID 10638316
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid (CID 152744887) is 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid is CCOC(=O)N1CCc2nc3ccccc3c(C(=O)O)c2CC1.
What is the InChIKey of 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid?
The InChIKey is UKAIISZNGOGAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-23-17(22)19-9-7-12-14(8-10-19)18-13-6-4-3-5-11(13)15(12)16(20)21/h3-6H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid?
3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid is sourced from PubChem (CID 152744887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).