4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol

C24H25NO3 — CID 25113688

IUPAC4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIInChI=1S/C24H25NO3/c1-27-23-13-20-11-12-25(16-21(20)14-24(23)28-2)15-17-3-5-18(6-4-17)19-7-9-22(26)10-8-19/h3-10,13-14,26H,11-12,15-16H2,1-2H3
InChIKeyATYXTVKHMLAWBZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.63
Rot. Bonds5

About 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol

4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol (PubChem CID 25113688) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol
PubChem CID25113688
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIInChI=1S/C24H25NO3/c1-27-23-13-20-11-12-25(16-21(20)14-24(23)28-2)15-17-3-5-18(6-4-17)19-7-9-22(26)10-8-19/h3-10,13-14,26H,11-12,15-16H2,1-2H3
InChIKeyATYXTVKHMLAWBZ-UHFFFAOYSA-N
XLogP4.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol?
The IUPAC name of 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol (CID 25113688) is 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol.
What is the SMILES notation for 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol?
The canonical SMILES for 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2.
What is the InChIKey of 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol?
The InChIKey is ATYXTVKHMLAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-27-23-13-20-11-12-25(16-21(20)14-24(23)28-2)15-17-3-5-18(6-4-17)19-7-9-22(26)10-8-19/h3-10,13-14,26H,11-12,15-16H2,1-2H3.
What are the key properties of 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol?
4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol has a molecular weight of 375.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol is sourced from PubChem (CID 25113688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).