methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C23H22ClNO5 — CID 10274139

IUPACmethyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)c(Cl)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C23H22ClNO5/c1-12-20(14-5-6-17(26)16(24)9-14)21(23(27)30-4)22-15-11-19(29-3)18(28-2)10-13(15)7-8-25(12)22/h5-6,9-11,26H,7-8H2,1-4H3
InChIKeyBXGHAJGVSYRPFB-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.85
Rot. Bonds4

About methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 10274139) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID10274139
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)c(Cl)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C23H22ClNO5/c1-12-20(14-5-6-17(26)16(24)9-14)21(23(27)30-4)22-15-11-19(29-3)18(28-2)10-13(15)7-8-25(12)22/h5-6,9-11,26H,7-8H2,1-4H3
InChIKeyBXGHAJGVSYRPFB-UHFFFAOYSA-N
XLogP4.85
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
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 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
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471
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 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10139079
methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 16726774
ethyl 8,9-dimethoxy-3-methyl-2-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823049

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 10274139) is methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is COC(=O)c1c(-c2ccc(O)c(Cl)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is BXGHAJGVSYRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-12-20(14-5-6-17(26)16(24)9-14)21(23(27)30-4)22-15-11-19(29-3)18(28-2)10-13(15)7-8-25(12)22/h5-6,9-11,26H,7-8H2,1-4H3.
What are the key properties of methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 427.88 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10274139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).