6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid

C26H27NO6 — CID 69307329

IUPAC6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)NCC2.O=C(O)C(=O)O
InChIInChI=1S/C24H25NO2.C2H2O4/c1-26-23-15-20-12-13-25-22(21(20)16-24(23)27-2)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11,15-16,22,25H,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXEMQZJXHCIHGQU-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.96
Rot. Bonds5

About 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid

6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid (PubChem CID 69307329) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
PubChem CID69307329
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)NCC2.O=C(O)C(=O)O
InChIInChI=1S/C24H25NO2.C2H2O4/c1-26-23-15-20-12-13-25-22(21(20)16-24(23)27-2)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11,15-16,22,25H,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXEMQZJXHCIHGQU-UHFFFAOYSA-N
XLogP3.96
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
7-ethoxy-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067832
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313
1-[7-acetyl-1-[[4-(3-methoxy-4-pyridinyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]ethanone
CID 24991056

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid?
The IUPAC name of 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid (CID 69307329) is 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid?
The canonical SMILES for 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid is COc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)NCC2.O=C(O)C(=O)O.
What is the InChIKey of 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid?
The InChIKey is XEMQZJXHCIHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.C2H2O4/c1-26-23-15-20-12-13-25-22(21(20)16-24(23)27-2)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11,15-16,22,25H,12-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid?
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid has a molecular weight of 449.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid is sourced from PubChem (CID 69307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).