dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate

C22H20N2O6 — CID 168649975

IUPACdimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)c1ccc2c(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cccc2n1
InChIInChI=1S/C22H20N2O6/c1-4-30-21(26)17-12-11-14-16(23-17)9-7-10-18(14)24-13-6-5-8-15(20(25)28-2)19(24)22(27)29-3/h5-13H,4H2,1-3H3
InChIKeyJNJIQRVLLRXUNJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.90
Rot. Bonds5

About dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168649975) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
PubChem CID168649975
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namedimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)c1ccc2c(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cccc2n1
InChIInChI=1S/C22H20N2O6/c1-4-30-21(26)17-12-11-14-16(23-17)9-7-10-18(14)24-13-6-5-8-15(20(25)28-2)19(24)22(27)29-3/h5-13H,4H2,1-3H3
InChIKeyJNJIQRVLLRXUNJ-UHFFFAOYSA-N
XLogP2.90
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
CID 168650107
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
CID 168647731
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate (CID 168649975) is dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate is CCOC(=O)c1ccc2c(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)cccc2n1.
What is the InChIKey of dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is JNJIQRVLLRXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-4-30-21(26)17-12-11-14-16(23-17)9-7-10-18(14)24-13-6-5-8-15(20(25)28-2)19(24)22(27)29-3/h5-13H,4H2,1-3H3.
What are the key properties of dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).