dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate

C28H30N2O5 — CID 168648899

IUPACdimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(CCC3CCc4cccc(OC)c4N3)c2)C=CC=C1
InChIInChI=1S/C28H30N2O5/c1-33-24-12-7-9-20-14-16-21(29-25(20)24)15-13-19-8-6-10-22(18-19)30-17-5-4-11-23(27(31)34-2)26(30)28(32)35-3/h4-12,17-18,21,29H,13-16H2,1-3H3
InChIKeyHGOXDJCXTRSTFA-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.54
Rot. Bonds7

About dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648899) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648899
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namedimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(CCC3CCc4cccc(OC)c4N3)c2)C=CC=C1
InChIInChI=1S/C28H30N2O5/c1-33-24-12-7-9-20-14-16-21(29-25(20)24)15-13-19-8-6-10-22(18-19)30-17-5-4-11-23(27(31)34-2)26(30)28(32)35-3/h4-12,17-18,21,29H,13-16H2,1-3H3
InChIKeyHGOXDJCXTRSTFA-UHFFFAOYSA-N
XLogP4.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate (CID 168648899) is dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(CCC3CCc4cccc(OC)c4N3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HGOXDJCXTRSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-24-12-7-9-20-14-16-21(29-25(20)24)15-13-19-8-6-10-22(18-19)30-17-5-4-11-23(27(31)34-2)26(30)28(32)35-3/h4-12,17-18,21,29H,13-16H2,1-3H3.
What are the key properties of dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).