3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide

C23H30N2O5 — CID 68782874

IUPAC3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
SMILESCOc1ccc(CC2(CCC(N)=O)NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C23H30N2O5/c1-27-18-6-5-15(11-19(18)28-2)14-23(9-7-22(24)26)17-13-21(30-4)20(29-3)12-16(17)8-10-25-23/h5-6,11-13,25H,7-10,14H2,1-4H3,(H2,24,26)
InChIKeyZEWGXDBZLFTJFC-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.57
Rot. Bonds9

About 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide (PubChem CID 68782874) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
PubChem CID68782874
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
SMILESCOc1ccc(CC2(CCC(N)=O)NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C23H30N2O5/c1-27-18-6-5-15(11-19(18)28-2)14-23(9-7-22(24)26)17-13-21(30-4)20(29-3)12-16(17)8-10-25-23/h5-6,11-13,25H,7-10,14H2,1-4H3,(H2,24,26)
InChIKeyZEWGXDBZLFTJFC-UHFFFAOYSA-N
XLogP2.57
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)acetamide
CID 11076321
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid
CID 86637942
bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
CID 69307332
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
CID 86643172
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 7055190
N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 70208714
6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
CID 2752386
bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
CID 87437882
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
2-(4-fluorophenyl)-N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]acetamide
CID 110294576

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide?
The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide (CID 68782874) is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide.
What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide?
The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide is COc1ccc(CC2(CCC(N)=O)NCCc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide?
The InChIKey is ZEWGXDBZLFTJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-27-18-6-5-15(11-19(18)28-2)14-23(9-7-22(24)26)17-13-21(30-4)20(29-3)12-16(17)8-10-25-23/h5-6,11-13,25H,7-10,14H2,1-4H3,(H2,24,26).
What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide?
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide has a molecular weight of 414.50 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide is sourced from PubChem (CID 68782874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).