[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate

C23H27N3O4 — CID 2755224

IUPAC[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate
SMILESCCC(=O)OC1=NN(c2ccc(C)cc2)C2(C)c3cc(OC)c(OC)cc3CCN12
InChIInChI=1S/C23H27N3O4/c1-6-21(27)30-22-24-26(17-9-7-15(2)8-10-17)23(3)18-14-20(29-5)19(28-4)13-16(18)11-12-25(22)23/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyVVXGTDSBBUYOLD-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.79
Rot. Bonds4

About [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate

[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate (PubChem CID 2755224) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate.

Molecular Properties

Compound Name[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate
PubChem CID2755224
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate
SMILESCCC(=O)OC1=NN(c2ccc(C)cc2)C2(C)c3cc(OC)c(OC)cc3CCN12
InChIInChI=1S/C23H27N3O4/c1-6-21(27)30-22-24-26(17-9-7-15(2)8-10-17)23(3)18-14-20(29-5)19(28-4)13-16(18)11-12-25(22)23/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyVVXGTDSBBUYOLD-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl) propanoate
CID 89221071
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 38209106
(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
CID 633373
6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 16744865
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
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
CID 13015775
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939
ethyl (1R,13S,15R)-12-hydroxy-4,5-dimethoxy-15-[(E)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 11970070
ethyl 12-hydroxy-4,5-dimethoxy-15-[(Z)-2-methoxyethenyl]-11-oxo-15-trimethylsilyloxy-10-azatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 6477438

Frequently Asked Questions

What is the IUPAC name of [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate?
The IUPAC name of [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate (CID 2755224) is [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate.
What is the SMILES notation for [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate?
The canonical SMILES for [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate is CCC(=O)OC1=NN(c2ccc(C)cc2)C2(C)c3cc(OC)c(OC)cc3CCN12.
What is the InChIKey of [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate?
The InChIKey is VVXGTDSBBUYOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-6-21(27)30-22-24-26(17-9-7-15(2)8-10-17)23(3)18-14-20(29-5)19(28-4)13-16(18)11-12-25(22)23/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate?
[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate has a molecular weight of 409.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate is sourced from PubChem (CID 2755224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).