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

C29H33NO3 — CID 11476283

IUPAC1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-4-11-29(31)30-17-16-23-18-27(32-2)28(33-3)20-25(23)26(30)19-24(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,24,26H,4,11,16-17,19H2,1-3H3
InChIKeyZABMJCWHCROXPR-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.15
Rot. Bonds8

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

1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 11476283) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID11476283
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-4-11-29(31)30-17-16-23-18-27(32-2)28(33-3)20-25(23)26(30)19-24(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,24,26H,4,11,16-17,19H2,1-3H3
InChIKeyZABMJCWHCROXPR-UHFFFAOYSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 11476283) is 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is ZABMJCWHCROXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-4-11-29(31)30-17-16-23-18-27(32-2)28(33-3)20-25(23)26(30)19-24(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,24,26H,4,11,16-17,19H2,1-3H3.
What are the key properties of 1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
1-[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 443.59 g/mol, XLogP of 6.15, 8 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]butan-1-one is sourced from PubChem (CID 11476283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).