5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride

C31H32ClNO3 — CID 45047887

IUPAC5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
SMILESCOc1cc2c(cc1OCc1ccccc1)C(Cc1ccc(OCc3ccccc3)cc1)N(C)C2.Cl
InChIInChI=1S/C31H31NO3.ClH/c1-32-20-26-18-30(33-2)31(35-22-25-11-7-4-8-12-25)19-28(26)29(32)17-23-13-15-27(16-14-23)34-21-24-9-5-3-6-10-24;/h3-16,18-19,29H,17,20-22H2,1-2H3;1H
InChIKeyFQRHPIYWPFXVDJ-UHFFFAOYSA-N
MW502.05 g/mol
LogP7.00
Rot. Bonds9

About 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride

5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride (PubChem CID 45047887) has the molecular formula C31H32ClNO3 and a molecular weight of 502.05 g/mol. Its IUPAC name is 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
PubChem CID45047887
Molecular FormulaC31H32ClNO3
Molecular Weight502.05 g/mol
Exact Mass501.21
IUPAC Name5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
SMILESCOc1cc2c(cc1OCc1ccccc1)C(Cc1ccc(OCc3ccccc3)cc1)N(C)C2.Cl
InChIInChI=1S/C31H31NO3.ClH/c1-32-20-26-18-30(33-2)31(35-22-25-11-7-4-8-12-25)19-28(26)29(32)17-23-13-15-27(16-14-23)34-21-24-9-5-3-6-10-24;/h3-16,18-19,29H,17,20-22H2,1-2H3;1H
InChIKeyFQRHPIYWPFXVDJ-UHFFFAOYSA-N
XLogP7.00
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14278314
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenoxy]-tri(propan-2-yl)silane
CID 138963558
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
1-benzyl-2-methyl-1,3-dihydroisoindole
CID 10585192
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
1-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 90073381

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride (CID 45047887) is 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride is COc1cc2c(cc1OCc1ccccc1)C(Cc1ccc(OCc3ccccc3)cc1)N(C)C2.Cl.
What is the InChIKey of 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The InChIKey is FQRHPIYWPFXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3.ClH/c1-32-20-26-18-30(33-2)31(35-22-25-11-7-4-8-12-25)19-28(26)29(32)17-23-13-15-27(16-14-23)34-21-24-9-5-3-6-10-24;/h3-16,18-19,29H,17,20-22H2,1-2H3;1H.
What are the key properties of 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride has a molecular weight of 502.05 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 45047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).