1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline

C22H25NO4 — CID 21878

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IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
SMILESCCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3
InChIKeyNFABMCCMPXXBFY-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.56
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline

1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline (PubChem CID 21878) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
PubChem CID21878
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
SMILESCCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3
InChIKeyNFABMCCMPXXBFY-UHFFFAOYSA-N
XLogP4.56
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Papaverine
CID 4680
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Palmatine
CID 19009
Moxaverine
CID 70882
Palmatine Chloride
CID 73442
Coralyne chloride
CID 23306
Octaverine
CID 68363
2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 16212317
6,7-Dimethoxy-1-methylisoquinoline
CID 20725
Dehydrocorydaline
CID 34781

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline (CID 21878) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline is CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline?
The InChIKey is NFABMCCMPXXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline has a molecular weight of 367.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline is sourced from PubChem (CID 21878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).