1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C21H25NO4 — CID 4806746

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-24-18-12-15(13-19(25-2)21(18)26-3)8-9-20(23)22-11-10-16-6-4-5-7-17(16)14-22/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVYZYEEDVLPFFJE-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.23
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 4806746) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID4806746
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-24-18-12-15(13-19(25-2)21(18)26-3)8-9-20(23)22-11-10-16-6-4-5-7-17(16)14-22/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVYZYEEDVLPFFJE-UHFFFAOYSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 7344831
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3751889
N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
CID 4569528
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-methoxyphenyl)propanamide
CID 110371050
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 4806746) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is VYZYEEDVLPFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-18-12-15(13-19(25-2)21(18)26-3)8-9-20(23)22-11-10-16-6-4-5-7-17(16)14-22/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 355.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 4806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).