1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C20H21NO2 — CID 167096966

IUPAC1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(Cc3ccc(OC)cc3)ccc2C1
InChIInChI=1S/C20H21NO2/c1-3-20(22)21-11-10-17-13-16(4-7-18(17)14-21)12-15-5-8-19(23-2)9-6-15/h3-9,13H,1,10-12,14H2,2H3
InChIKeyIHHPNALTFFCGPO-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.36
Rot. Bonds4

About 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 167096966) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID167096966
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(Cc3ccc(OC)cc3)ccc2C1
InChIInChI=1S/C20H21NO2/c1-3-20(22)21-11-10-17-13-16(4-7-18(17)14-21)12-15-5-8-19(23-2)9-6-15/h3-9,13H,1,10-12,14H2,2H3
InChIKeyIHHPNALTFFCGPO-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
CID 139020307
1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172888807
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 167096966) is 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(Cc3ccc(OC)cc3)ccc2C1.
What is the InChIKey of 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is IHHPNALTFFCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-20(22)21-11-10-17-13-16(4-7-18(17)14-21)12-15-5-8-19(23-2)9-6-15/h3-9,13H,1,10-12,14H2,2H3.
What are the key properties of 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 307.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167096966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).