2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H27NO6 — CID 141205886

IUPAC2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3c(ccc(OC)c3OC)C(OC)C2)cc1OC
InChIInChI=1S/C22H27NO6/c1-25-17-8-6-14(10-19(17)27-3)11-21(24)23-12-16-15(20(13-23)28-4)7-9-18(26-2)22(16)29-5/h6-10,20H,11-13H2,1-5H3
InChIKeyNRWCGBDUJKUKIW-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.99
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 141205886) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID141205886
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3c(ccc(OC)c3OC)C(OC)C2)cc1OC
InChIInChI=1S/C22H27NO6/c1-25-17-8-6-14(10-19(17)27-3)11-21(24)23-12-16-15(20(13-23)28-4)7-9-18(26-2)22(16)29-5/h6-10,20H,11-13H2,1-5H3
InChIKeyNRWCGBDUJKUKIW-UHFFFAOYSA-N
XLogP2.99
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 141205886) is 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc(CC(=O)N2Cc3c(ccc(OC)c3OC)C(OC)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is NRWCGBDUJKUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-25-17-8-6-14(10-19(17)27-3)11-21(24)23-12-16-15(20(13-23)28-4)7-9-18(26-2)22(16)29-5/h6-10,20H,11-13H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 401.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 141205886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).