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

C19H20Cl2N2O4 — CID 25159588

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C19H20Cl2N2O4/c1-27-12-6-5-11(22-9-12)3-2-4-15(24)23-8-7-13-14(10-23)17(21)19(26)18(25)16(13)20/h5-6,9,25-26H,2-4,7-8,10H2,1H3
InChIKeyQJKIZRRPPVBQKY-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.72
Rot. Bonds5

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

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one (PubChem CID 25159588) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one
PubChem CID25159588
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1
InChIInChI=1S/C19H20Cl2N2O4/c1-27-12-6-5-11(22-9-12)3-2-4-15(24)23-8-7-13-14(10-23)17(21)19(26)18(25)16(13)20/h5-6,9,25-26H,2-4,7-8,10H2,1H3
InChIKeyQJKIZRRPPVBQKY-UHFFFAOYSA-N
XLogP3.72
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-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-methoxy-2-pyridinyl)butan-1-one (CID 25159588) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-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-methoxy-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-methoxy-2-pyridinyl)butan-1-one is COc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one?
The InChIKey is QJKIZRRPPVBQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-27-12-6-5-11(22-9-12)3-2-4-15(24)23-8-7-13-14(10-23)17(21)19(26)18(25)16(13)20/h5-6,9,25-26H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-methoxy-2-pyridinyl)butan-1-one has a molecular weight of 411.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxy-2-pyridinyl)butan-1-one is sourced from PubChem (CID 25159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).