dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

C24H21NO7 — CID 102361291

IUPACdimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C1C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C24H21NO7/c1-30-17-9-8-14(12-16(17)26)22(27)21-19(24(29)32-3)18(23(28)31-2)20-15-7-5-4-6-13(15)10-11-25(20)21/h4-12,20-21,26H,1-3H3
InChIKeyGGNBFGNREHOCMS-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.64
Rot. Bonds5

About dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 102361291) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID102361291
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Namedimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C1C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C24H21NO7/c1-30-17-9-8-14(12-16(17)26)22(27)21-19(24(29)32-3)18(23(28)31-2)20-15-7-5-4-6-13(15)10-11-25(20)21/h4-12,20-21,26H,1-3H3
InChIKeyGGNBFGNREHOCMS-UHFFFAOYSA-N
XLogP2.64
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

3-hydroxy-4-methoxybenzoic acid
CID 12575
N-[2-(2-fluorophenyl)cyclopropyl]-3-hydroxy-4-methoxybenzamide
CID 75424329
(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98195472
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114
(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98457255
3-(3,4-dimethoxybenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3804118
(1S,2S,3S,13R,14R,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 129375213
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
(2S,3S,10bR)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6350717
(2R,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6566381

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (CID 102361291) is dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C1C(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is GGNBFGNREHOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-30-17-9-8-14(12-16(17)26)22(27)21-19(24(29)32-3)18(23(28)31-2)20-15-7-5-4-6-13(15)10-11-25(20)21/h4-12,20-21,26H,1-3H3.
What are the key properties of dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 435.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-hydroxy-4-methoxybenzoyl)-3,10b-dihydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 102361291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).