N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide

C21H20Cl3N3O2 — CID 24759946

IUPACN-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESNCC(CCl)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20Cl3N3O2/c22-10-14(11-25)12-27-7-6-15-16(21(27)29)2-1-3-19(15)26-20(28)9-13-4-5-17(23)18(24)8-13/h1-8,14H,9-12,25H2,(H,26,28)
InChIKeyMMUIUPMDDLPKSY-UHFFFAOYSA-N
MW452.77 g/mol
LogP4.30
Rot. Bonds7

About N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide

N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 24759946) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID24759946
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESNCC(CCl)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20Cl3N3O2/c22-10-14(11-25)12-27-7-6-15-16(21(27)29)2-1-3-19(15)26-20(28)9-13-4-5-17(23)18(24)8-13/h1-8,14H,9-12,25H2,(H,26,28)
InChIKeyMMUIUPMDDLPKSY-UHFFFAOYSA-N
XLogP4.30
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide (CID 24759946) is N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide is NCC(CCl)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is MMUIUPMDDLPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c22-10-14(11-25)12-27-7-6-15-16(21(27)29)2-1-3-19(15)26-20(28)9-13-4-5-17(23)18(24)8-13/h1-8,14H,9-12,25H2,(H,26,28).
What are the key properties of N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 452.77 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)-3-chloropropyl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 24759946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).