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

C20H21NO — CID 7000503

IUPAC(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
SMILESCC(=O)[C@@H](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/t18-/m1/s1
InChIKeyMUUYHGGASQIQSM-GOSISDBHSA-N
MW291.39 g/mol
LogP4.18
Rot. Bonds3

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

(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one (PubChem CID 7000503) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one.

Molecular Properties

Compound Name(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
PubChem CID7000503
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
SMILESCC(=O)[C@@H](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/t18-/m1/s1
InChIKeyMUUYHGGASQIQSM-GOSISDBHSA-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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Related Compounds

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
CID 7322704
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 91239301
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
CID 7319125
2-[2-(4-acetylphenyl)hydrazinyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 90994480
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
CID 91546533
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 7474764

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The IUPAC name of (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one (CID 7000503) is (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one.
What is the SMILES notation for (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The canonical SMILES for (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one is CC(=O)[C@@H](C1=NC(C)(C)Cc2ccccc21)c1ccccc1.
What is the InChIKey of (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
The InChIKey is MUUYHGGASQIQSM-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one?
(1R)-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 (1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one is sourced from PubChem (CID 7000503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).