4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline

C26H30N2O3 — CID 162403120

IUPAC4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
SMILESCOc1ccc(N2CCc3cc(OC)c(OC)cc3C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H30N2O3/c1-27(2)20-8-6-18(7-9-20)26-23-17-25(31-5)24(30-4)16-19(23)14-15-28(26)21-10-12-22(29-3)13-11-21/h6-13,16-17,26H,14-15H2,1-5H3
InChIKeyKGMWVDNVSBDQLS-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.93
Rot. Bonds6

About 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline

4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline (PubChem CID 162403120) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
PubChem CID162403120
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
SMILESCOc1ccc(N2CCc3cc(OC)c(OC)cc3C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H30N2O3/c1-27(2)20-8-6-18(7-9-20)26-23-17-25(31-5)24(30-4)16-19(23)14-15-28(26)21-10-12-22(29-3)13-11-21/h6-13,16-17,26H,14-15H2,1-5H3
InChIKeyKGMWVDNVSBDQLS-UHFFFAOYSA-N
XLogP4.93
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 102390709
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
CID 102399331
(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 124719266
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
CID 129364828
4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
2-[(1S)-6,7-dimethoxy-2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-yl]cyclopent-2-en-1-one
CID 162397635

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline (CID 162403120) is 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline is COc1ccc(N2CCc3cc(OC)c(OC)cc3C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline?
The InChIKey is KGMWVDNVSBDQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-27(2)20-8-6-18(7-9-20)26-23-17-25(31-5)24(30-4)16-19(23)14-15-28(26)21-10-12-22(29-3)13-11-21/h6-13,16-17,26H,14-15H2,1-5H3.
What are the key properties of 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline?
4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline has a molecular weight of 418.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 162403120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).