3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone

C25H20N2O — CID 1116213

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C25H20N2O/c28-25(27-15-14-18-8-4-5-11-20(18)17-27)22-16-24(19-9-2-1-3-10-19)26-23-13-7-6-12-21(22)23/h1-13,16H,14-15,17H2
InChIKeyQJIYHKNUDOFFGS-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.10
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone (PubChem CID 1116213) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone
PubChem CID1116213
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C25H20N2O/c28-25(27-15-14-18-8-4-5-11-20(18)17-27)22-16-24(19-9-2-1-3-10-19)26-23-13-7-6-12-21(22)23/h1-13,16H,14-15,17H2
InChIKeyQJIYHKNUDOFFGS-UHFFFAOYSA-N
XLogP5.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone (CID 1116213) is 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone?
The InChIKey is QJIYHKNUDOFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O/c28-25(27-15-14-18-8-4-5-11-20(18)17-27)22-16-24(19-9-2-1-3-10-19)26-23-13-7-6-12-21(22)23/h1-13,16H,14-15,17H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone has a molecular weight of 364.45 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 1116213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).