1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C28H31NO3 — CID 11304958

IUPAC1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-4-28(30)29-16-15-22-17-26(31-2)27(32-3)19-24(22)25(29)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,23,25H,4,15-16,18H2,1-3H3
InChIKeyLHBDWAXTUIQZGX-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.76
Rot. Bonds7

About 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 11304958) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID11304958
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-4-28(30)29-16-15-22-17-26(31-2)27(32-3)19-24(22)25(29)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,23,25H,4,15-16,18H2,1-3H3
InChIKeyLHBDWAXTUIQZGX-UHFFFAOYSA-N
XLogP5.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

Emetine
CID 10219
(+)-Glaucine
CID 16754
Tetrabenazine
CID 6018
(-)-Tetrahydropalmatine
CID 72301
(-)-Nuciferine
CID 10146
Atracurium
CID 47319
Laudanosine
CID 73397
Reticuline
CID 439653
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
Stepholidine
CID 6917970
(S)-Scoulerine
CID 439654
Deutetrabenazine
CID 73442840

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 11304958) is 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is LHBDWAXTUIQZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-4-28(30)29-16-15-22-17-26(31-2)27(32-3)19-24(22)25(29)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,23,25H,4,15-16,18H2,1-3H3.
What are the key properties of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 429.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 11304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).