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

C24H22N2O — CID 91094375

IUPAC2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(-c3cccnc3)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-13,16H,14-15H2,1-2H3
InChIKeyUGMLIXVYVHLNCX-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.15
Rot. Bonds4

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

2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 91094375) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID91094375
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccc(-c3cccnc3)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-13,16H,14-15H2,1-2H3
InChIKeyUGMLIXVYVHLNCX-UHFFFAOYSA-N
XLogP5.15
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90931278
2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91595280
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
CID 90692974
2-(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69214594
3-oxo-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 170887253
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-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 90736376
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
CID 91047086
3-pyridin-3-ylbenzoic acid
CID 2795575
2-[9,9-dimethyl-6-(6-pyridin-3-yl-3-pyridinyl)fluoren-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134380834

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 91094375) is 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2ccc(-c3cccnc3)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is UGMLIXVYVHLNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-24(2)15-19-11-10-18(20-9-6-12-25-16-20)13-21(19)22(26-24)14-23(27)17-7-4-3-5-8-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 354.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-7-pyridin-3-yl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 91094375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).