7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C30H37NO4 — CID 155573455

IUPAC7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(CCOc2cc3c(cc2OC)CCN(C)C3c2ccc(OC)cc2C)cc1OC
InChIInChI=1S/C30H37NO4/c1-7-22-9-8-21(17-27(22)33-5)13-15-35-29-19-26-23(18-28(29)34-6)12-14-31(3)30(26)25-11-10-24(32-4)16-20(25)2/h8-11,16-19,30H,7,12-15H2,1-6H3
InChIKeyZPXQOCYJRVQJSF-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.78
Rot. Bonds9

About 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155573455) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID155573455
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(CCOc2cc3c(cc2OC)CCN(C)C3c2ccc(OC)cc2C)cc1OC
InChIInChI=1S/C30H37NO4/c1-7-22-9-8-21(17-27(22)33-5)13-15-35-29-19-26-23(18-28(29)34-6)12-14-31(3)30(26)25-11-10-24(32-4)16-20(25)2/h8-11,16-19,30H,7,12-15H2,1-6H3
InChIKeyZPXQOCYJRVQJSF-UHFFFAOYSA-N
XLogP5.78
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 155573455) is 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is CCc1ccc(CCOc2cc3c(cc2OC)CCN(C)C3c2ccc(OC)cc2C)cc1OC.
What is the InChIKey of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZPXQOCYJRVQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-7-22-9-8-21(17-27(22)33-5)13-15-35-29-19-26-23(18-28(29)34-6)12-14-31(3)30(26)25-11-10-24(32-4)16-20(25)2/h8-11,16-19,30H,7,12-15H2,1-6H3.
What are the key properties of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 475.63 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155573455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).