2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one

C20H21NO — CID 53468157

IUPAC2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
SMILESC=CCC1(C)C(=O)N(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H21NO/c1-3-13-20(2)18-12-8-7-11-17(18)15-21(19(20)22)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChIKeyQRRBRPFCGUDHCN-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.06
Rot. Bonds4

About 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one

2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one (PubChem CID 53468157) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
PubChem CID53468157
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
SMILESC=CCC1(C)C(=O)N(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H21NO/c1-3-13-20(2)18-12-8-7-11-17(18)15-21(19(20)22)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChIKeyQRRBRPFCGUDHCN-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one?
The IUPAC name of 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one (CID 53468157) is 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one?
The canonical SMILES for 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one is C=CCC1(C)C(=O)N(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one?
The InChIKey is QRRBRPFCGUDHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-3-13-20(2)18-12-8-7-11-17(18)15-21(19(20)22)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3.
What are the key properties of 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one?
2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one has a molecular weight of 291.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one is sourced from PubChem (CID 53468157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).