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

C18H17Cl3N2O3 — CID 25159586

IUPAC4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl3N2O3/c19-10-4-5-11(22-8-10)2-1-3-14(24)23-7-6-12-13(9-23)16(21)18(26)17(25)15(12)20/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyHHINUBUDSKWCJP-UHFFFAOYSA-N
MW415.70 g/mol
LogP4.36
Rot. Bonds4

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

4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 25159586) has the molecular formula C18H17Cl3N2O3 and a molecular weight of 415.70 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID25159586
Molecular FormulaC18H17Cl3N2O3
Molecular Weight415.70 g/mol
Exact Mass414.03
IUPAC Name4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl3N2O3/c19-10-4-5-11(22-8-10)2-1-3-14(24)23-7-6-12-13(9-23)16(21)18(26)17(25)15(12)20/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyHHINUBUDSKWCJP-UHFFFAOYSA-N
XLogP4.36
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-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-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 25159586) is 4-(5-chloro-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-chloro-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-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is O=C(CCCc1ccc(Cl)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is HHINUBUDSKWCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O3/c19-10-4-5-11(22-8-10)2-1-3-14(24)23-7-6-12-13(9-23)16(21)18(26)17(25)15(12)20/h4-5,8,25-26H,1-3,6-7,9H2.
What are the key properties of 4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 415.70 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 25159586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).