1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C20H21NO — CID 155140617

IUPAC1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(CC)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H21NO/c1-3-15-10-11-17-13-21(20(22)4-2)14-19(18(17)12-15)16-8-6-5-7-9-16/h4-12,19H,2-3,13-14H2,1H3/t19-/m1/s1
InChIKeyOGJDQDLJHQYPTD-LJQANCHMSA-N
MW291.39 g/mol
LogP3.91
Rot. Bonds3

About 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 155140617) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID155140617
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(CC)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H21NO/c1-3-15-10-11-17-13-21(20(22)4-2)14-19(18(17)12-15)16-8-6-5-7-9-16/h4-12,19H,2-3,13-14H2,1H3/t19-/m1/s1
InChIKeyOGJDQDLJHQYPTD-LJQANCHMSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 155140617) is 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccc(CC)cc2[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is OGJDQDLJHQYPTD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO/c1-3-15-10-11-17-13-21(20(22)4-2)14-19(18(17)12-15)16-8-6-5-7-9-16/h4-12,19H,2-3,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155140617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).