2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid

C19H21NO6 — CID 11057471

IUPAC2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C1=C(C(C)=O)C(C)(CC(=O)O)C(=O)N1CC2
InChIInChI=1S/C19H21NO6/c1-10(21)16-17-12-8-14(26-4)13(25-3)7-11(12)5-6-20(17)18(24)19(16,2)9-15(22)23/h7-8H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyHOQWHLUKEDQJEJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.88
Rot. Bonds5

About 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid

2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid (PubChem CID 11057471) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
PubChem CID11057471
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C1=C(C(C)=O)C(C)(CC(=O)O)C(=O)N1CC2
InChIInChI=1S/C19H21NO6/c1-10(21)16-17-12-8-14(26-4)13(25-3)7-11(12)5-6-20(17)18(24)19(16,2)9-15(22)23/h7-8H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyHOQWHLUKEDQJEJ-UHFFFAOYSA-N
XLogP1.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid with MolForge

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Related Compounds

(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
CID 139038332
(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one
CID 54612380
2-(8,9-dimethoxy-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)acetic acid
CID 10757760
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
2-(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-2-hydroxyacetic acid
CID 10755171
1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-1-one
CID 14845147
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
3-ethyl-2-hydroxy-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 54705679
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid (CID 11057471) is 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid is COc1cc2c(cc1OC)C1=C(C(C)=O)C(C)(CC(=O)O)C(=O)N1CC2.
What is the InChIKey of 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid?
The InChIKey is HOQWHLUKEDQJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-10(21)16-17-12-8-14(26-4)13(25-3)7-11(12)5-6-20(17)18(24)19(16,2)9-15(22)23/h7-8H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid?
2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid has a molecular weight of 359.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 11057471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).