(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one

C18H21NO3 — CID 54612380

IUPAC(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one
SMILESCOc1cc2c(cc1OC)C1=C(/C=C\C(C)=O)CCN1CC2
InChIInChI=1S/C18H21NO3/c1-12(20)4-5-13-6-8-19-9-7-14-10-16(21-2)17(22-3)11-15(14)18(13)19/h4-5,10-11H,6-9H2,1-3H3/b5-4-
InChIKeyCHZHRUHJUQVFLH-PLNGDYQASA-N
MW299.37 g/mol
LogP2.82
Rot. Bonds4

About (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one

(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one (PubChem CID 54612380) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one
PubChem CID54612380
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one
SMILESCOc1cc2c(cc1OC)C1=C(/C=C\C(C)=O)CCN1CC2
InChIInChI=1S/C18H21NO3/c1-12(20)4-5-13-6-8-19-9-7-14-10-16(21-2)17(22-3)11-15(14)18(13)19/h4-5,10-11H,6-9H2,1-3H3/b5-4-
InChIKeyCHZHRUHJUQVFLH-PLNGDYQASA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
CID 6227120
2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
CID 11057471
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-1-one
CID 14845147
9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 139025676
3-ethyl-2-hydroxy-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 54705679
6,7-dimethoxy-2-methyl-1-methylidene-3,4-dihydroisoquinoline
CID 11063933
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one (CID 54612380) is (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one is COc1cc2c(cc1OC)C1=C(/C=C\C(C)=O)CCN1CC2.
What is the InChIKey of (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one?
The InChIKey is CHZHRUHJUQVFLH-PLNGDYQASA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(20)4-5-13-6-8-19-9-7-14-10-16(21-2)17(22-3)11-15(14)18(13)19/h4-5,10-11H,6-9H2,1-3H3/b5-4-.
What are the key properties of (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one?
(Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)but-3-en-2-one is sourced from PubChem (CID 54612380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).