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

C20H21NO — CID 78436461

IUPAC1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
SMILESCC(=O)C(C1=NC(C)(C)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,18H,13H2,1-3H3
InChIKeyMUUYHGGASQIQSM-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.18
Rot. Bonds3

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

1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one (PubChem CID 78436461) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
PubChem CID78436461
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
SMILESCC(=O)C(C1=NC(C)(C)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,18H,13H2,1-3H3
InChIKeyMUUYHGGASQIQSM-UHFFFAOYSA-N
XLogP4.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one (CID 78436461) is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The canonical SMILES for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one is CC(=O)C(C1=NC(C)(C)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The InChIKey is MUUYHGGASQIQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,18H,13H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one has a molecular weight of 291.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one is sourced from PubChem (CID 78436461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).