2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride

C14H21Cl3N2O6 — CID 54702983

IUPAC2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride
SMILESCC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl.Cl
InChIInChI=1S/C14H20Cl2N2O6.ClH/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16;/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22);1H
InChIKeyAKPKWIDQDYLTIW-UHFFFAOYSA-N
MW419.69 g/mol
LogP-0.09
Rot. Bonds3

About 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride

2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride (PubChem CID 54702983) has the molecular formula C14H21Cl3N2O6 and a molecular weight of 419.69 g/mol. Its IUPAC name is 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride
PubChem CID54702983
Molecular FormulaC14H21Cl3N2O6
Molecular Weight419.69 g/mol
Exact Mass418.05
IUPAC Name2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride
SMILESCC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl.Cl
InChIInChI=1S/C14H20Cl2N2O6.ClH/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16;/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22);1H
InChIKeyAKPKWIDQDYLTIW-UHFFFAOYSA-N
XLogP-0.09
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride (CID 54702983) is 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride is CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl.Cl.
What is the InChIKey of 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride?
The InChIKey is AKPKWIDQDYLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O6.ClH/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16;/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22);1H.
What are the key properties of 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride?
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride has a molecular weight of 419.69 g/mol, XLogP of -0.09, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 54702983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).