9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid

C21H21NO6S — CID 89473130

IUPAC9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OCC(O)CO)-c1cc(C(=O)O)c(-c3cccs3)n1CC2
InChIInChI=1S/C21H21NO6S/c1-27-17-7-12-4-5-22-16(14(12)9-18(17)28-11-13(24)10-23)8-15(21(25)26)20(22)19-3-2-6-29-19/h2-3,6-9,13,23-24H,4-5,10-11H2,1H3,(H,25,26)
InChIKeyUCNKNNIGFQWLIZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.88
Rot. Bonds7

About 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid

9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 89473130) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID89473130
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1OCC(O)CO)-c1cc(C(=O)O)c(-c3cccs3)n1CC2
InChIInChI=1S/C21H21NO6S/c1-27-17-7-12-4-5-22-16(14(12)9-18(17)28-11-13(24)10-23)8-15(21(25)26)20(22)19-3-2-6-29-19/h2-3,6-9,13,23-24H,4-5,10-11H2,1H3,(H,25,26)
InChIKeyUCNKNNIGFQWLIZ-UHFFFAOYSA-N
XLogP2.88
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464790
4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 154384588
2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 66925776
8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142763656
ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147720
methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate
CID 66925703
N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925772
9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142761394
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
CID 143843383
N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67530240
ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 2814258
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid (CID 89473130) is 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid is COc1cc2c(cc1OCC(O)CO)-c1cc(C(=O)O)c(-c3cccs3)n1CC2.
What is the InChIKey of 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is UCNKNNIGFQWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-27-17-7-12-4-5-22-16(14(12)9-18(17)28-11-13(24)10-23)8-15(21(25)26)20(22)19-3-2-6-29-19/h2-3,6-9,13,23-24H,4-5,10-11H2,1H3,(H,25,26).
What are the key properties of 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroxypropoxy)-8-methoxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 89473130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).