2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

C19H20N2O — CID 90931278

IUPAC2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3
InChIKeyJVBXQCRJRJODCB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.67
Rot. Bonds3

About 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 90931278) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID90931278
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3
InChIKeyJVBXQCRJRJODCB-UHFFFAOYSA-N
XLogP3.67
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91595280
2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91094375
2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
CID 90692974
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 90718715
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91607505
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
CID 91032324
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 90931278) is 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2ccc(N)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is JVBXQCRJRJODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3.
What are the key properties of 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 292.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 90931278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).