4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C20H21NO3 — CID 5339344

IUPAC4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCOc1ccccc1/C=C/C(=O)c1c2c(c(C)[nH]c1=O)CCCC2
InChIInChI=1S/C20H21NO3/c1-13-15-8-4-5-9-16(15)19(20(23)21-13)17(22)12-11-14-7-3-6-10-18(14)24-2/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)/b12-11+
InChIKeyMCVQZEIYWZQXKB-VAWYXSNFSA-N
MW323.39 g/mol
LogP3.47
Rot. Bonds4

About 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 5339344) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID5339344
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCOc1ccccc1/C=C/C(=O)c1c2c(c(C)[nH]c1=O)CCCC2
InChIInChI=1S/C20H21NO3/c1-13-15-8-4-5-9-16(15)19(20(23)21-13)17(22)12-11-14-7-3-6-10-18(14)24-2/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)/b12-11+
InChIKeyMCVQZEIYWZQXKB-VAWYXSNFSA-N
XLogP3.47
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 5339344) is 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is COc1ccccc1/C=C/C(=O)c1c2c(c(C)[nH]c1=O)CCCC2.
What is the InChIKey of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is MCVQZEIYWZQXKB-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-15-8-4-5-9-16(15)19(20(23)21-13)17(22)12-11-14-7-3-6-10-18(14)24-2/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,21,23)/b12-11+.
What are the key properties of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 5339344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).