1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

C27H27NO6 — CID 69419016

IUPAC1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc(OC)cc(OC2C(=O)N3CCc4ccccc4C23c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H27NO6/c1-30-19-14-20(31-2)16-21(15-19)34-25-26(29)28-12-11-17-7-5-6-8-22(17)27(25,28)18-9-10-23(32-3)24(13-18)33-4/h5-10,13-16,25H,11-12H2,1-4H3
InChIKeyXSWMRTVHHNKARR-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.81
Rot. Bonds7

About 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (PubChem CID 69419016) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
PubChem CID69419016
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
SMILESCOc1cc(OC)cc(OC2C(=O)N3CCc4ccccc4C23c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H27NO6/c1-30-19-14-20(31-2)16-21(15-19)34-25-26(29)28-12-11-17-7-5-6-8-22(17)27(25,28)18-9-10-23(32-3)24(13-18)33-4/h5-10,13-16,25H,11-12H2,1-4H3
InChIKeyXSWMRTVHHNKARR-UHFFFAOYSA-N
XLogP3.81
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69413495
9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
CID 12509593
2-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 62788137
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
2-(3,4-dimethoxyphenyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 101455573
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
1-(2,5-dimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 62800508
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
(7aS)-7a-(3,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 124931701
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (CID 69419016) is 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is COc1cc(OC)cc(OC2C(=O)N3CCc4ccccc4C23c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The InChIKey is XSWMRTVHHNKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-30-19-14-20(31-2)16-21(15-19)34-25-26(29)28-12-11-17-7-5-6-8-22(17)27(25,28)18-9-10-23(32-3)24(13-18)33-4/h5-10,13-16,25H,11-12H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one has a molecular weight of 461.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 69419016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).