2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline

C25H23NO2 — CID 175531941

IUPAC2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C#CC2c3ccccc3CCN2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23NO2/c1-27-22-13-10-19(11-14-22)12-15-25-24-9-4-3-6-20(24)16-17-26(25)21-7-5-8-23(18-21)28-2/h3-11,13-14,18,25H,16-17H2,1-2H3
InChIKeyXQRKCIHDWKTHLB-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.86
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline

2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175531941) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
PubChem CID175531941
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C#CC2c3ccccc3CCN2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H23NO2/c1-27-22-13-10-19(11-14-22)12-15-25-24-9-4-3-6-20(24)16-17-26(25)21-7-5-8-23(18-21)28-2/h3-11,13-14,18,25H,16-17H2,1-2H3
InChIKeyXQRKCIHDWKTHLB-UHFFFAOYSA-N
XLogP4.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175868010
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084
1-(2-chlorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 3024613
6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 18172420
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
CID 102289180
2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105726
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995793
6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline
CID 132545338
1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 102390709

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline (CID 175531941) is 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(C#CC2c3ccccc3CCN2c2cccc(OC)c2)cc1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XQRKCIHDWKTHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-27-22-13-10-19(11-14-22)12-15-25-24-9-4-3-6-20(24)16-17-26(25)21-7-5-8-23(18-21)28-2/h3-11,13-14,18,25H,16-17H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.46 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175531941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).