ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate

C20H24N2O5 — CID 54415347

IUPACethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)OC1CCN(C(=O)OCC)Cc2c1nc1ccccc1c2C
InChIInChI=1S/C20H24N2O5/c1-4-25-19(23)22-11-10-17(27-20(24)26-5-2)18-15(12-22)13(3)14-8-6-7-9-16(14)21-18/h6-9,17H,4-5,10-12H2,1-3H3
InChIKeyVXABTHYTTQIIHI-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.12
Rot. Bonds3

About ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate

ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate (PubChem CID 54415347) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate
PubChem CID54415347
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)OC1CCN(C(=O)OCC)Cc2c1nc1ccccc1c2C
InChIInChI=1S/C20H24N2O5/c1-4-25-19(23)22-11-10-17(27-20(24)26-5-2)18-15(12-22)13(3)14-8-6-7-9-16(14)21-18/h6-9,17H,4-5,10-12H2,1-3H3
InChIKeyVXABTHYTTQIIHI-UHFFFAOYSA-N
XLogP4.12
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate with MolForge

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Related Compounds

3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
CID 152744887
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552
ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54532612
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 1-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7145614
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-amino-2-cyclopropylquinoline-3-carboxylate
CID 174944761
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392787
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
ethyl 4-[(4-methylfuro[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 5309684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate (CID 54415347) is ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate is CCOC(=O)OC1CCN(C(=O)OCC)Cc2c1nc1ccccc1c2C.
What is the InChIKey of ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate?
The InChIKey is VXABTHYTTQIIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-25-19(23)22-11-10-17(27-20(24)26-5-2)18-15(12-22)13(3)14-8-6-7-9-16(14)21-18/h6-9,17H,4-5,10-12H2,1-3H3.
What are the key properties of ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate?
ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxycarbonyloxy-11-methyl-1,3,4,5-tetrahydroazepino[4,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 54415347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).