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

C32H31NO3 — CID 11784859

IUPAC[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C32H31NO3/c1-35-30-20-26-18-19-33(32(34)25-16-10-5-11-17-25)29(28(26)22-31(30)36-2)21-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,22,27,29H,18-19,21H2,1-2H3
InChIKeyPAVLPPHVNYXWPF-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.67
Rot. Bonds7

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

[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 11784859) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID11784859
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C32H31NO3/c1-35-30-20-26-18-19-33(32(34)25-16-10-5-11-17-25)29(28(26)22-31(30)36-2)21-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,22,27,29H,18-19,21H2,1-2H3
InChIKeyPAVLPPHVNYXWPF-UHFFFAOYSA-N
XLogP6.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 11784859) is [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)CC2.
What is the InChIKey of [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is PAVLPPHVNYXWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-35-30-20-26-18-19-33(32(34)25-16-10-5-11-17-25)29(28(26)22-31(30)36-2)21-27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,22,27,29H,18-19,21H2,1-2H3.
What are the key properties of [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 477.60 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 11784859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).