[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

C21H23NO3 — CID 10893089

IUPAC[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OCC(C)C)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-14(2)13-25-19-11-16-9-10-22-20(17(16)12-18(19)24-3)21(23)15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyBLJRVGIGGBUYBX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.96
Rot. Bonds6

About [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (PubChem CID 10893089) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
PubChem CID10893089
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OCC(C)C)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-14(2)13-25-19-11-16-9-10-22-20(17(16)12-18(19)24-3)21(23)15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyBLJRVGIGGBUYBX-UHFFFAOYSA-N
XLogP3.96
TPSA47.89 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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Proroxan
CID 36303
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
CID 622378
Diproteverine
CID 50463
1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 429249
6,7-Dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 872504
(6-Pentoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone
CID 9973373
6,7-Dimethoxy-1-(2-phenylethyl)-3,4-dihydroisoquinoline
CID 3766962
5-Methoxy-2,3-dihydro-7h-dibenzo[de,h]quinolin-7-one
CID 14364356
(7-Methoxy-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethanone
CID 9907450
(3-Methoxyphenyl)-(6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10429299
(3-Methoxyphenyl)-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10453673
[3-(7-Methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate
CID 10884478

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The IUPAC name of [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (CID 10893089) is [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is COc1cc2c(cc1OCC(C)C)CCN=C2C(=O)c1ccccc1.
What is the InChIKey of [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The InChIKey is BLJRVGIGGBUYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)13-25-19-11-16-9-10-22-20(17(16)12-18(19)24-3)21(23)15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
[7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone has a molecular weight of 337.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-6-(2-methylpropoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 10893089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).