(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline

C29H25NO2 — CID 138975133

IUPAC(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H25NO2/c1-31-23-15-13-22(14-16-23)28-25-18-17-24(32-2)19-26(25)27(20-9-5-3-6-10-20)29(30-28)21-11-7-4-8-12-21/h3-19,27,29H,1-2H3/t27-,29-/m0/s1
InChIKeyIWEOUFLBFIGKDZ-YTMVLYRLSA-N
MW419.52 g/mol
LogP6.43
Rot. Bonds5

About (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline

(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline (PubChem CID 138975133) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline
PubChem CID138975133
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H25NO2/c1-31-23-15-13-22(14-16-23)28-25-18-17-24(32-2)19-26(25)27(20-9-5-3-6-10-20)29(30-28)21-11-7-4-8-12-21/h3-19,27,29H,1-2H3/t27-,29-/m0/s1
InChIKeyIWEOUFLBFIGKDZ-YTMVLYRLSA-N
XLogP6.43
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-((3,4-Dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
CID 22176
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
CID 622378
1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 429249
6,7-Dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 872504
6,7-Dimethoxy-1-(2-phenylethyl)-3,4-dihydroisoquinoline
CID 3766962
6,7-Dimethoxy-1-(4-methoxyphenyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 22332367
1-Benzyl-6-benzyloxy-7-methoxy-3,4-dihydro-isoquinoline
CID 10991952
1-Benzyl-6,7-dimethoxy-3,4-dihydro-isoquinoline
CID 422931
1-(3,4-Dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxyisoquinolinium chloride
CID 12317241
6,7-Dimethoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3,4-dihydroisoquinoline
CID 1023763
1-[(3,4-Dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydroisoquinoline;hydrochloride
CID 12786859
8-methoxy-5-(4-methoxy-1-naphthyl)-3,3-dimethyl-4H-isoquinoline
CID 49845217

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline?
The IUPAC name of (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline (CID 138975133) is (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline.
What is the SMILES notation for (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline?
The canonical SMILES for (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline is COc1ccc(C2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)c3cc(OC)ccc32)cc1.
What is the InChIKey of (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline?
The InChIKey is IWEOUFLBFIGKDZ-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H25NO2/c1-31-23-15-13-22(14-16-23)28-25-18-17-24(32-2)19-26(25)27(20-9-5-3-6-10-20)29(30-28)21-11-7-4-8-12-21/h3-19,27,29H,1-2H3/t27-,29-/m0/s1.
What are the key properties of (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline?
(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline has a molecular weight of 419.52 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 138975133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).