dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate

C23H28N2O5 — CID 168650177

IUPACdimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(CCN3CCCC3)cccc2OC)C=CC=C1
InChIInChI=1S/C23H28N2O5/c1-28-19-11-8-9-17(12-16-24-13-6-7-14-24)20(19)25-15-5-4-10-18(22(26)29-2)21(25)23(27)30-3/h4-5,8-11,15H,6-7,12-14,16H2,1-3H3
InChIKeyKCSQLABLYLQRAT-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.82
Rot. Bonds7

About dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650177) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650177
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namedimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(CCN3CCCC3)cccc2OC)C=CC=C1
InChIInChI=1S/C23H28N2O5/c1-28-19-11-8-9-17(12-16-24-13-6-7-14-24)20(19)25-15-5-4-10-18(22(26)29-2)21(25)23(27)30-3/h4-5,8-11,15H,6-7,12-14,16H2,1-3H3
InChIKeyKCSQLABLYLQRAT-UHFFFAOYSA-N
XLogP2.82
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione
CID 168519606
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649685
dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648724
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate
CID 168648899

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate (CID 168650177) is dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(CCN3CCCC3)cccc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KCSQLABLYLQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-19-11-8-9-17(12-16-24-13-6-7-14-24)20(19)25-15-5-4-10-18(22(26)29-2)21(25)23(27)30-3/h4-5,8-11,15H,6-7,12-14,16H2,1-3H3.
What are the key properties of dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).