1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone

C23H27NO5 — CID 2471343

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
SMILESC/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-5-6-16-7-8-19(20(11-16)26-2)29-15-23(25)24-10-9-17-12-21(27-3)22(28-4)13-18(17)14-24/h5-8,11-13H,9-10,14-15H2,1-4H3/b6-5+
InChIKeyQFQDVPDYWJLTOQ-AATRIKPKSA-N
MW397.47 g/mol
LogP3.71
Rot. Bonds7

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone (PubChem CID 2471343) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
PubChem CID2471343
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
SMILESC/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-5-6-16-7-8-19(20(11-16)26-2)29-15-23(25)24-10-9-17-12-21(27-3)22(28-4)13-18(17)14-24/h5-8,11-13H,9-10,14-15H2,1-4H3/b6-5+
InChIKeyQFQDVPDYWJLTOQ-AATRIKPKSA-N
XLogP3.71
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 97430729
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
2-(2-methoxy-4-prop-1-enylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 126785977
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119490153
1-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 86975363
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 51323220

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone (CID 2471343) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone is C/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone?
The InChIKey is QFQDVPDYWJLTOQ-AATRIKPKSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-6-16-7-8-19(20(11-16)26-2)29-15-23(25)24-10-9-17-12-21(27-3)22(28-4)13-18(17)14-24/h5-8,11-13H,9-10,14-15H2,1-4H3/b6-5+.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone has a molecular weight of 397.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone is sourced from PubChem (CID 2471343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).