2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide

C20H22N2O — CID 3078422

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide
SMILESCC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1
InChIInChI=1S/C20H22N2O/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,21,23)
InChIKeyTXRJSAMIVNOIIW-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.15
Rot. Bonds4

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide (PubChem CID 3078422) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide
PubChem CID3078422
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide
SMILESCC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1
InChIInChI=1S/C20H22N2O/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,21,23)
InChIKeyTXRJSAMIVNOIIW-UHFFFAOYSA-N
XLogP3.15
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide (CID 3078422) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide is CC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide?
The InChIKey is TXRJSAMIVNOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,21,23).
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide has a molecular weight of 306.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide is sourced from PubChem (CID 3078422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).