N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide

C25H41N3O2 — CID 56668956

IUPACN-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCN(C)C)CC1(C)Cc2ccccc2C(=O)N1
InChIInChI=1S/C25H41N3O2/c1-5-6-7-8-9-10-11-16-23(29)28(18-17-27(3)4)20-25(2)19-21-14-12-13-15-22(21)24(30)26-25/h12-15H,5-11,16-20H2,1-4H3,(H,26,30)
InChIKeyWGLUNLJVYNJMBU-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.26
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide

N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide (PubChem CID 56668956) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide
PubChem CID56668956
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCN(C)C)CC1(C)Cc2ccccc2C(=O)N1
InChIInChI=1S/C25H41N3O2/c1-5-6-7-8-9-10-11-16-23(29)28(18-17-27(3)4)20-25(2)19-21-14-12-13-15-22(21)24(30)26-25/h12-15H,5-11,16-20H2,1-4H3,(H,26,30)
InChIKeyWGLUNLJVYNJMBU-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide (CID 56668956) is N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide is CCCCCCCCCC(=O)N(CCN(C)C)CC1(C)Cc2ccccc2C(=O)N1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide?
The InChIKey is WGLUNLJVYNJMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-5-6-7-8-9-10-11-16-23(29)28(18-17-27(3)4)20-25(2)19-21-14-12-13-15-22(21)24(30)26-25/h12-15H,5-11,16-20H2,1-4H3,(H,26,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide?
N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide has a molecular weight of 415.62 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(3-methyl-1-oxo-2,4-dihydroisoquinolin-3-yl)methyl]decanamide is sourced from PubChem (CID 56668956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).