(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide

C21H21N3O — CID 6947421

IUPAC(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)[C@@H](C#N)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)23-20(25)18(13-22)19-17-7-5-4-6-15(17)12-21(2,3)24-19/h4-11,18H,12H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyGVBVOLABFGJEPA-SFHVURJKSA-N
MW331.42 g/mol
LogP3.90
Rot. Bonds3

About (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide

(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide (PubChem CID 6947421) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
PubChem CID6947421
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)[C@@H](C#N)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)23-20(25)18(13-22)19-17-7-5-4-6-15(17)12-21(2,3)24-19/h4-11,18H,12H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyGVBVOLABFGJEPA-SFHVURJKSA-N
XLogP3.90
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
CID 139097110
(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide
CID 98513563
methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 7474764
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
2-cyano-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 62878043
N-(4-methylphenyl)-9H-fluorene-4-carboxamide
CID 2802871
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
3-cyano-2-methyl-N-(4-methylphenyl)propanamide
CID 82112482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide (CID 6947421) is (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)[C@@H](C#N)C2=NC(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is GVBVOLABFGJEPA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-8-10-16(11-9-14)23-20(25)18(13-22)19-17-7-5-4-6-15(17)12-21(2,3)24-19/h4-11,18H,12H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide?
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 331.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6947421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).