(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene

C26H34F3NO4 — CID 142977647

IUPAC(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene
SMILESC=CC.CC.COc1cc(OC)c2c(c1C)CCN(C(=O)c1cccc(OC(F)(F)F)c1)C2C
InChIInChI=1S/C21H22F3NO4.C3H6.C2H6/c1-12-16-8-9-25(13(2)19(16)18(28-4)11-17(12)27-3)20(26)14-6-5-7-15(10-14)29-21(22,23)24;1-3-2;1-2/h5-7,10-11,13H,8-9H2,1-4H3;3H,1H2,2H3;1-2H3
InChIKeyXZTVRZHAMAGUQK-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.89
Rot. Bonds4

About (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene

(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene (PubChem CID 142977647) has the molecular formula C26H34F3NO4 and a molecular weight of 481.56 g/mol. Its IUPAC name is (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene.

Molecular Properties

Compound Name(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene
PubChem CID142977647
Molecular FormulaC26H34F3NO4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene
SMILESC=CC.CC.COc1cc(OC)c2c(c1C)CCN(C(=O)c1cccc(OC(F)(F)F)c1)C2C
InChIInChI=1S/C21H22F3NO4.C3H6.C2H6/c1-12-16-8-9-25(13(2)19(16)18(28-4)11-17(12)27-3)20(26)14-6-5-7-15(10-14)29-21(22,23)24;1-3-2;1-2/h5-7,10-11,13H,8-9H2,1-4H3;3H,1H2,2H3;1-2H3
InChIKeyXZTVRZHAMAGUQK-UHFFFAOYSA-N
XLogP6.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene?
The IUPAC name of (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene (CID 142977647) is (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene.
What is the SMILES notation for (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene?
The canonical SMILES for (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene is C=CC.CC.COc1cc(OC)c2c(c1C)CCN(C(=O)c1cccc(OC(F)(F)F)c1)C2C.
What is the InChIKey of (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene?
The InChIKey is XZTVRZHAMAGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4.C3H6.C2H6/c1-12-16-8-9-25(13(2)19(16)18(28-4)11-17(12)27-3)20(26)14-6-5-7-15(10-14)29-21(22,23)24;1-3-2;1-2/h5-7,10-11,13H,8-9H2,1-4H3;3H,1H2,2H3;1-2H3.
What are the key properties of (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene?
(6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene has a molecular weight of 481.56 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dimethoxy-1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone;ethane;prop-1-ene is sourced from PubChem (CID 142977647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).