ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C25H27ClN2O4 — CID 10139079

IUPACethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)c(CNC)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C25H27ClN2O4/c1-5-32-25(29)23-22(16-7-6-8-17(26)11-16)19(14-27-2)28-10-9-15-12-20(30-3)21(31-4)13-18(15)24(23)28/h6-8,11-13,27H,5,9-10,14H2,1-4H3
InChIKeyZBHDIOCRZMDILN-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.94
Rot. Bonds7

About ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 10139079) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID10139079
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Nameethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)c(CNC)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C25H27ClN2O4/c1-5-32-25(29)23-22(16-7-6-8-17(26)11-16)19(14-27-2)28-10-9-15-12-20(30-3)21(31-4)13-18(15)24(23)28/h6-8,11-13,27H,5,9-10,14H2,1-4H3
InChIKeyZBHDIOCRZMDILN-UHFFFAOYSA-N
XLogP4.94
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471
ethyl 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
ethyl 2-(2-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823058
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823049
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 136845221
ethyl 8,9-dimethoxy-3-methyl-2-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11397285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 10139079) is ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cccc(Cl)c2)c(CNC)n2c1-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is ZBHDIOCRZMDILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-5-32-25(29)23-22(16-7-6-8-17(26)11-16)19(14-27-2)28-10-9-15-12-20(30-3)21(31-4)13-18(15)24(23)28/h6-8,11-13,27H,5,9-10,14H2,1-4H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 454.95 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10139079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).