2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione

C16H17NO3 — CID 150157753

IUPAC2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione
SMILESCOc1cccc(N2C(=O)CC3CCCC=C3C2=O)c1
InChIInChI=1S/C16H17NO3/c1-20-13-7-4-6-12(10-13)17-15(18)9-11-5-2-3-8-14(11)16(17)19/h4,6-8,10-11H,2-3,5,9H2,1H3
InChIKeyFGPHQGFPYHOCMO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.68
Rot. Bonds2

About 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione

2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione (PubChem CID 150157753) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione
PubChem CID150157753
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione
SMILESCOc1cccc(N2C(=O)CC3CCCC=C3C2=O)c1
InChIInChI=1S/C16H17NO3/c1-20-13-7-4-6-12(10-13)17-15(18)9-11-5-2-3-8-14(11)16(17)19/h4,6-8,10-11H,2-3,5,9H2,1H3
InChIKeyFGPHQGFPYHOCMO-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 61369779
1-(3-methoxyphenyl)-3-methylidenepyrrolidine-2,5-dione
CID 14449114
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
1-(3-methoxyphenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773622
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 78665094
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(3S)-3-(3-chloroanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860110
(3R)-3-(2-chloroanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98188137
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione (CID 150157753) is 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione is COc1cccc(N2C(=O)CC3CCCC=C3C2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione?
The InChIKey is FGPHQGFPYHOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-13-7-4-6-12(10-13)17-15(18)9-11-5-2-3-8-14(11)16(17)19/h4,6-8,10-11H,2-3,5,9H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione?
2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 150157753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).