1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one

C20H21NO4 — CID 177473444

IUPAC1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc(C2C(=O)N3CCc4ccccc4C23)cc(OC)c1OC
InChIInChI=1S/C20H21NO4/c1-23-15-10-13(11-16(24-2)19(15)25-3)17-18-14-7-5-4-6-12(14)8-9-21(18)20(17)22/h4-7,10-11,17-18H,8-9H2,1-3H3
InChIKeyBVJNHSAUOBKKFL-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.94
Rot. Bonds4

About 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one

1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one (PubChem CID 177473444) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
PubChem CID177473444
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc(C2C(=O)N3CCc4ccccc4C23)cc(OC)c1OC
InChIInChI=1S/C20H21NO4/c1-23-15-10-13(11-16(24-2)19(15)25-3)17-18-14-7-5-4-6-12(14)8-9-21(18)20(17)22/h4-7,10-11,17-18H,8-9H2,1-3H3
InChIKeyBVJNHSAUOBKKFL-UHFFFAOYSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 141163382
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 140974945
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 45093566
13-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-3,5,7,15,17,19-hexaen-12-one
CID 177433849
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772095
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772096
(4R)-9,10-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 7094083
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 123578924

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one (CID 177473444) is 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one is COc1cc(C2C(=O)N3CCc4ccccc4C23)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one?
The InChIKey is BVJNHSAUOBKKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-15-10-13(11-16(24-2)19(15)25-3)17-18-14-7-5-4-6-12(14)8-9-21(18)20(17)22/h4-7,10-11,17-18H,8-9H2,1-3H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one?
1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one has a molecular weight of 339.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 177473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).