4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C18H19Cl2N3O3 — CID 71036178

IUPAC4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESNc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C18H19Cl2N3O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9,21H2
InChIKeyTZBPELXKBICSPW-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.29
Rot. Bonds4

About 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 71036178) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID71036178
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESNc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C18H19Cl2N3O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9,21H2
InChIKeyTZBPELXKBICSPW-UHFFFAOYSA-N
XLogP3.29
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 71036178) is 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is Nc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1.
What is the InChIKey of 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is TZBPELXKBICSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9,21H2.
What are the key properties of 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 396.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 71036178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).