[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C29H28N2O2 — CID 70683652

IUPAC[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCN(C)c1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C29H28N2O2/c1-30(2)24-13-8-14-26(18-24)33-20-25-17-22-10-3-4-11-23(22)19-31(25)29(32)28-16-7-12-21-9-5-6-15-27(21)28/h3-16,18,25H,17,19-20H2,1-2H3
InChIKeyYDBIGTPIWPFGJX-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.55
Rot. Bonds5

About [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70683652) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70683652
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCN(C)c1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C29H28N2O2/c1-30(2)24-13-8-14-26(18-24)33-20-25-17-22-10-3-4-11-23(22)19-31(25)29(32)28-16-7-12-21-9-5-6-15-27(21)28/h3-16,18,25H,17,19-20H2,1-2H3
InChIKeyYDBIGTPIWPFGJX-UHFFFAOYSA-N
XLogP5.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70683652) is [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CN(C)c1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is YDBIGTPIWPFGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-30(2)24-13-8-14-26(18-24)33-20-25-17-22-10-3-4-11-23(22)19-31(25)29(32)28-16-7-12-21-9-5-6-15-27(21)28/h3-16,18,25H,17,19-20H2,1-2H3.
What are the key properties of [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 436.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(dimethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70683652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).