1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline

C33H31NO4 — CID 123783015

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline
SMILESCOc1ccc(Cc2nccc3c(OC)c(OC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc23)cc1OC
InChIInChI=1S/C33H31NO4/c1-21-6-9-23(10-7-21)24-11-13-25(14-12-24)27-20-28-26(32(37-4)33(27)38-5)16-17-34-29(28)18-22-8-15-30(35-2)31(19-22)36-3/h6-17,19-20H,18H2,1-5H3
InChIKeyPJIUFGTYTJGBHX-UHFFFAOYSA-N
MW505.61 g/mol
LogP7.50
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline

1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline (PubChem CID 123783015) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline
PubChem CID123783015
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline
SMILESCOc1ccc(Cc2nccc3c(OC)c(OC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc23)cc1OC
InChIInChI=1S/C33H31NO4/c1-21-6-9-23(10-7-21)24-11-13-25(14-12-24)27-20-28-26(32(37-4)33(27)38-5)16-17-34-29(28)18-22-8-15-30(35-2)31(19-22)36-3/h6-17,19-20H,18H2,1-5H3
InChIKeyPJIUFGTYTJGBHX-UHFFFAOYSA-N
XLogP7.50
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline with MolForge

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Related Compounds

6-methoxy-7-(4-phenylphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline
CID 66606569
6-methoxy-1-[(3-methoxy-4,5-dimethylphenyl)methyl]-7-(4-phenylphenyl)isoquinoline
CID 66602778
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanol
CID 54192940
[3-(3,4-dimethoxyphenyl)-2-pyridinyl]methanol
CID 54504327
4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(4-methylphenyl)methanamine
CID 103172192
2-[(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 66964231
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
2-benzyl-3,4-dimethoxypyridine
CID 141149610

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline (CID 123783015) is 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline is COc1ccc(Cc2nccc3c(OC)c(OC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc23)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline?
The InChIKey is PJIUFGTYTJGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4/c1-21-6-9-23(10-7-21)24-11-13-25(14-12-24)27-20-28-26(32(37-4)33(27)38-5)16-17-34-29(28)18-22-8-15-30(35-2)31(19-22)36-3/h6-17,19-20H,18H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline?
1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline has a molecular weight of 505.61 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline is sourced from PubChem (CID 123783015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).