ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C29H26F3NO4 — CID 20823049

IUPACethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3c(C(F)(F)F)cccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C29H26F3NO4/c1-5-37-28(34)26-25(20-10-6-9-19-18(20)8-7-11-22(19)29(30,31)32)16(2)33-13-12-17-14-23(35-3)24(36-4)15-21(17)27(26)33/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyAXEHJQJJSXPFIG-UHFFFAOYSA-N
MW509.52 g/mol
LogP7.05
Rot. Bonds5

About ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 20823049) has the molecular formula C29H26F3NO4 and a molecular weight of 509.52 g/mol. Its IUPAC name is ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID20823049
Molecular FormulaC29H26F3NO4
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Nameethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3c(C(F)(F)F)cccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C29H26F3NO4/c1-5-37-28(34)26-25(20-10-6-9-19-18(20)8-7-11-22(19)29(30,31)32)16(2)33-13-12-17-14-23(35-3)24(36-4)15-21(17)27(26)33/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyAXEHJQJJSXPFIG-UHFFFAOYSA-N
XLogP7.05
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

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-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
ethyl 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11397285
ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10139079
ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 68616711
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10153087

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 20823049) is ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cccc3c(C(F)(F)F)cccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is AXEHJQJJSXPFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4/c1-5-37-28(34)26-25(20-10-6-9-19-18(20)8-7-11-22(19)29(30,31)32)16(2)33-13-12-17-14-23(35-3)24(36-4)15-21(17)27(26)33/h6-11,14-15H,5,12-13H2,1-4H3.
What are the key properties of ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 20823049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).