3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide

C22H24BrN3O2 — CID 167403828

IUPAC3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2cc(CCN(C)C)c3cc(Br)ccc3c2=O)c1
InChIInChI=1S/C22H24BrN3O2/c1-24-21(27)16-6-4-5-15(11-16)13-26-14-17(9-10-25(2)3)20-12-18(23)7-8-19(20)22(26)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,24,27)
InChIKeyNSPGBSICGYZNEI-UHFFFAOYSA-N
MW442.36 g/mol
LogP3.28
Rot. Bonds6

About 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide

3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide (PubChem CID 167403828) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide
PubChem CID167403828
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2cc(CCN(C)C)c3cc(Br)ccc3c2=O)c1
InChIInChI=1S/C22H24BrN3O2/c1-24-21(27)16-6-4-5-15(11-16)13-26-14-17(9-10-25(2)3)20-12-18(23)7-8-19(20)22(26)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,24,27)
InChIKeyNSPGBSICGYZNEI-UHFFFAOYSA-N
XLogP3.28
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 167403789
5-bromo-N-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide
CID 126675206
3-ethyl-N-methylbenzamide
CID 59115297
2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 90763352
N-[2-(dimethylamino)ethyl]-3-(indol-1-ylmethyl)benzamide
CID 23513989
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
N-methyl-3-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzamide
CID 75391007
3-[[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]methyl]-N-ethylbenzamide
CID 55724372
3-[[bis(dimethylamino)methylideneamino]methyl]-N-methylbenzamide
CID 111058827
3-[[benzoyl(methyl)amino]methyl]-N-methylbenzamide
CID 170263663
3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 145267575
5-bromo-3-[2-(dimethylamino)ethyl]-N-[(1S,2R)-2-phenylcyclopropyl]indole-1-carboxamide
CID 11750661

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide (CID 167403828) is 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2cc(CCN(C)C)c3cc(Br)ccc3c2=O)c1.
What is the InChIKey of 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is NSPGBSICGYZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-24-21(27)16-6-4-5-15(11-16)13-26-14-17(9-10-25(2)3)20-12-18(23)7-8-19(20)22(26)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,24,27).
What are the key properties of 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide?
3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 442.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 167403828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).