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

C18H17Cl2N3O5 — CID 25159582

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc([N+](=O)[O-])cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl2N3O5/c19-15-12-6-7-22(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-10-4-5-11(8-21-10)23(27)28/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyJBNJOCVZGFEDOT-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.62
Rot. Bonds5

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

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one (PubChem CID 25159582) has the molecular formula C18H17Cl2N3O5 and a molecular weight of 426.26 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one
PubChem CID25159582
Molecular FormulaC18H17Cl2N3O5
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc([N+](=O)[O-])cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl2N3O5/c19-15-12-6-7-22(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-10-4-5-11(8-21-10)23(27)28/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyJBNJOCVZGFEDOT-UHFFFAOYSA-N
XLogP3.62
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one (CID 25159582) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one is O=C(CCCc1ccc([N+](=O)[O-])cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one?
The InChIKey is JBNJOCVZGFEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5/c19-15-12-6-7-22(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-10-4-5-11(8-21-10)23(27)28/h4-5,8,25-26H,1-3,6-7,9H2.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one has a molecular weight of 426.26 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-nitro-2-pyridinyl)butan-1-one is sourced from PubChem (CID 25159582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).