1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one

C25H25ClN2O3 — CID 58438047

IUPAC1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)nc1)C(=O)C2
InChIInChI=1S/C25H25ClN2O3/c1-4-30-22-12-18-13-24(29)28(20-11-6-16(3)27-15-20)25(17-7-9-19(26)10-8-17)21(18)14-23(22)31-5-2/h6-12,14-15,25H,4-5,13H2,1-3H3
InChIKeyWIWMZSAAQAMQTG-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.52
Rot. Bonds6

About 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 58438047) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
PubChem CID58438047
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)nc1)C(=O)C2
InChIInChI=1S/C25H25ClN2O3/c1-4-30-22-12-18-13-24(29)28(20-11-6-16(3)27-15-20)25(17-7-9-19(26)10-8-17)21(18)14-23(22)31-5-2/h6-12,14-15,25H,4-5,13H2,1-3H3
InChIKeyWIWMZSAAQAMQTG-UHFFFAOYSA-N
XLogP5.52
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one (CID 58438047) is 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)nc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is WIWMZSAAQAMQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-4-30-22-12-18-13-24(29)28(20-11-6-16(3)27-15-20)25(17-7-9-19(26)10-8-17)21(18)14-23(22)31-5-2/h6-12,14-15,25H,4-5,13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 436.94 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).