dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate

C24H26N2O7 — CID 168647649

IUPACdimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCC(=O)N3C(=O)OC(C)(C)C)C=CC=C1
InChIInChI=1S/C24H26N2O7/c1-24(2,3)33-23(30)26-18-11-10-16(14-15(18)9-12-19(26)27)25-13-7-6-8-17(21(28)31-4)20(25)22(29)32-5/h6-8,10-11,13-14H,9,12H2,1-5H3
InChIKeyUTKCXKYGHFWBKW-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.39
Rot. Bonds3

About dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate

dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate (PubChem CID 168647649) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
PubChem CID168647649
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Namedimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCC(=O)N3C(=O)OC(C)(C)C)C=CC=C1
InChIInChI=1S/C24H26N2O7/c1-24(2,3)33-23(30)26-18-11-10-16(14-15(18)9-12-19(26)27)25-13-7-6-8-17(21(28)31-4)20(25)22(29)32-5/h6-8,10-11,13-14H,9,12H2,1-5H3
InChIKeyUTKCXKYGHFWBKW-UHFFFAOYSA-N
XLogP3.39
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate
CID 168649990
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
CID 168647017
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080
dimethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 91825826
dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168647721
dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
CID 168650032
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate (CID 168647649) is dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCC(=O)N3C(=O)OC(C)(C)C)C=CC=C1.
What is the InChIKey of dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate?
The InChIKey is UTKCXKYGHFWBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-24(2,3)33-23(30)26-18-11-10-16(14-15(18)9-12-19(26)27)25-13-7-6-8-17(21(28)31-4)20(25)22(29)32-5/h6-8,10-11,13-14H,9,12H2,1-5H3.
What are the key properties of dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate has a molecular weight of 454.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).