3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine

C27H28N2O4 — CID 54759824

IUPAC3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine
SMILESCOc1ccc(-c2cc3c(-c4ccccc4)c(OC)c(OC)cc3c(N(C)C)n2)cc1OC
InChIInChI=1S/C27H28N2O4/c1-29(2)27-20-16-24(32-5)26(33-6)25(17-10-8-7-9-11-17)19(20)15-21(28-27)18-12-13-22(30-3)23(14-18)31-4/h7-16H,1-6H3
InChIKeyYFPVYTUZXQTAJB-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.67
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine

3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine (PubChem CID 54759824) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine
PubChem CID54759824
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine
SMILESCOc1ccc(-c2cc3c(-c4ccccc4)c(OC)c(OC)cc3c(N(C)C)n2)cc1OC
InChIInChI=1S/C27H28N2O4/c1-29(2)27-20-16-24(32-5)26(33-6)25(17-10-8-7-9-11-17)19(20)15-21(28-27)18-12-13-22(30-3)23(14-18)31-4/h7-16H,1-6H3
InChIKeyYFPVYTUZXQTAJB-UHFFFAOYSA-N
XLogP5.67
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-N,N-dimethylquinazolin-4-amine
CID 132524311
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-4-phenylisoquinoline
CID 11418585
2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 71456824
2-(4-chlorophenoxy)-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 1350419
4,7,8-trimethoxy-2-phenylquinoline
CID 20743676
4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine
CID 630454
4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
CID 116826012
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
carbonic acid;2-(3,4-dimethoxyphenyl)quinoline
CID 70367637
(Z)-3-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]prop-2-enenitrile
CID 175253385

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine (CID 54759824) is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine is COc1ccc(-c2cc3c(-c4ccccc4)c(OC)c(OC)cc3c(N(C)C)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine?
The InChIKey is YFPVYTUZXQTAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-29(2)27-20-16-24(32-5)26(33-6)25(17-10-8-7-9-11-17)19(20)15-21(28-27)18-12-13-22(30-3)23(14-18)31-4/h7-16H,1-6H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine?
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine has a molecular weight of 444.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-5-phenylisoquinolin-1-amine is sourced from PubChem (CID 54759824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).