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

C23H25NO4S — CID 142761394

IUPAC9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1CCC(C)(C)O)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C23H25NO4S/c1-23(2,27)8-6-15-11-16-14(12-19(15)28-3)7-9-24-18(22(25)26)13-17(21(16)24)20-5-4-10-29-20/h4-5,10-13,27H,6-9H2,1-3H3,(H,25,26)
InChIKeyGDTOKJVBONIKNQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.85
Rot. Bonds6

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

9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 142761394) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID142761394
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1CCC(C)(C)O)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C23H25NO4S/c1-23(2,27)8-6-15-11-16-14(12-19(15)28-3)7-9-24-18(22(25)26)13-17(21(16)24)20-5-4-10-29-20/h4-5,10-13,27H,6-9H2,1-3H3,(H,25,26)
InChIKeyGDTOKJVBONIKNQ-UHFFFAOYSA-N
XLogP4.85
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925772
8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142763656
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
CID 143843383
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)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925728
ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147658
7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 58147695
9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 58147707
2-[[8-methoxy-3-[methyl(2-methylbutan-2-yl)carbamoyl]-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl methanesulfonate
CID 89155935
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
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

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 142761394) is 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(cc1CCC(C)(C)O)-c1c(-c3cccs3)cc(C(=O)O)n1CC2.
What is the InChIKey of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is GDTOKJVBONIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-23(2,27)8-6-15-11-16-14(12-19(15)28-3)7-9-24-18(22(25)26)13-17(21(16)24)20-5-4-10-29-20/h4-5,10-13,27H,6-9H2,1-3H3,(H,25,26).
What are the key properties of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142761394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).