6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline

C21H23NO3 — CID 150556575

IUPAC6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline
SMILESCOc1cc2ccnc(Cc3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C21H23NO3/c1-14(2)25-17-7-5-6-15(10-17)11-19-18-13-21(24-4)20(23-3)12-16(18)8-9-22-19/h5-10,12-14H,11H2,1-4H3
InChIKeyIIYRKTCOOWUZSF-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.63
Rot. Bonds6

About 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline

6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline (PubChem CID 150556575) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline
PubChem CID150556575
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline
SMILESCOc1cc2ccnc(Cc3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C21H23NO3/c1-14(2)25-17-7-5-6-15(10-17)11-19-18-13-21(24-4)20(23-3)12-16(18)8-9-22-19/h5-10,12-14H,11H2,1-4H3
InChIKeyIIYRKTCOOWUZSF-UHFFFAOYSA-N
XLogP4.63
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane
CID 142966551
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
CID 13463308
7-methoxy-6-propan-2-yloxynaphthalen-1-amine
CID 11096447
6-methoxy-7-(4-phenylphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline
CID 66606569
4-[(3-propan-2-yloxyphenyl)methyl]-2H-phthalazin-1-one
CID 82371112
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
CID 69459631
4-(isoquinolin-1-ylmethyl)-2,6-dimethoxyphenol
CID 101394802
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline (CID 150556575) is 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline is COc1cc2ccnc(Cc3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline?
The InChIKey is IIYRKTCOOWUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)25-17-7-5-6-15(10-17)11-19-18-13-21(24-4)20(23-3)12-16(18)8-9-22-19/h5-10,12-14H,11H2,1-4H3.
What are the key properties of 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline?
6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline has a molecular weight of 337.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline is sourced from PubChem (CID 150556575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).