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

C17H20N2O2 — CID 3044008

IUPACethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccccc3c(C)c2CC1
InChIInChI=1S/C17H20N2O2/c1-3-21-17(20)19-10-8-14-12(2)13-6-4-5-7-15(13)18-16(14)9-11-19/h4-7H,3,8-11H2,1-2H3
InChIKeyCMGDWQFRXJTBKK-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.10
Rot. Bonds1

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

ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (PubChem CID 3044008) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
PubChem CID3044008
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccccc3c(C)c2CC1
InChIInChI=1S/C17H20N2O2/c1-3-21-17(20)19-10-8-14-12(2)13-6-4-5-7-15(13)18-16(14)9-11-19/h4-7H,3,8-11H2,1-2H3
InChIKeyCMGDWQFRXJTBKK-UHFFFAOYSA-N
XLogP3.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The IUPAC name of ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (CID 3044008) is ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The canonical SMILES for ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is CCOC(=O)N1CCc2nc3ccccc3c(C)c2CC1.
What is the InChIKey of ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The InChIKey is CMGDWQFRXJTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-21-17(20)19-10-8-14-12(2)13-6-4-5-7-15(13)18-16(14)9-11-19/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is sourced from PubChem (CID 3044008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).