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

C14H21Cl3N2O6 — CID 54692893

IUPACN-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride
SMILESCC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(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/t4?,6-,8+,9+,10-,14-;/m0./s1
InChIKeyAKPKWIDQDYLTIW-ULHAZQLPSA-N
MW419.69 g/mol
LogP-0.09
Rot. Bonds3

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

N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride (PubChem CID 54692893) has the molecular formula C14H21Cl3N2O6 and a molecular weight of 419.69 g/mol. Its IUPAC name is N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride
PubChem CID54692893
Molecular FormulaC14H21Cl3N2O6
Molecular Weight419.69 g/mol
Exact Mass418.05
IUPAC NameN-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride
SMILESCC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(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/t4?,6-,8+,9+,10-,14-;/m0./s1
InChIKeyAKPKWIDQDYLTIW-ULHAZQLPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride?
The IUPAC name of N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride (CID 54692893) is N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride?
The canonical SMILES for N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride is CC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl.Cl.
What is the InChIKey of N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride?
The InChIKey is AKPKWIDQDYLTIW-ULHAZQLPSA-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/t4?,6-,8+,9+,10-,14-;/m0./s1.
What are the key properties of N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride?
N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;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 N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride is sourced from PubChem (CID 54692893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).