N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide

C23H27N3O3 — CID 59579731

IUPACN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)cc1C
InChIInChI=1S/C23H27N3O3/c1-16-14-17(8-9-21(16)29-4)15-22(27)24-20-7-5-6-19-18(20)10-11-26(23(19)28)13-12-25(2)3/h5-11,14H,12-13,15H2,1-4H3,(H,24,27)
InChIKeyFCNUHXJPMGOTJK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide

N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide (PubChem CID 59579731) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
PubChem CID59579731
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)cc1C
InChIInChI=1S/C23H27N3O3/c1-16-14-17(8-9-21(16)29-4)15-22(27)24-20-7-5-6-19-18(20)10-11-26(23(19)28)13-12-25(2)3/h5-11,14H,12-13,15H2,1-4H3,(H,24,27)
InChIKeyFCNUHXJPMGOTJK-UHFFFAOYSA-N
XLogP3.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
CID 59579377
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 143544514
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-4-(2-methylpropyl)benzamide
CID 59579397
2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
CID 25063414
2-(2,5-dimethoxyphenyl)-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515750
5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
CID 161323277
2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579373
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-3-(2-methoxyphenyl)propanamide
CID 59579676
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide (CID 59579731) is N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide is COc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)cc1C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide?
The InChIKey is FCNUHXJPMGOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-14-17(8-9-21(16)29-4)15-22(27)24-20-7-5-6-19-18(20)10-11-26(23(19)28)13-12-25(2)3/h5-11,14H,12-13,15H2,1-4H3,(H,24,27).
What are the key properties of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide?
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide is sourced from PubChem (CID 59579731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).