5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one

C21H24Cl2N2O3 — CID 118572014

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
SMILESCCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C21H24Cl2N2O3/c1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26/h8-9,17H,5-7,10H2,1-4H3,(H,24,26)
InChIKeyWAXGOKRGWNLIQS-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.59
Rot. Bonds5

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 118572014) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
PubChem CID118572014
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
SMILESCCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C21H24Cl2N2O3/c1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26/h8-9,17H,5-7,10H2,1-4H3,(H,24,26)
InChIKeyWAXGOKRGWNLIQS-UHFFFAOYSA-N
XLogP4.59
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one (CID 118572014) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one is CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WAXGOKRGWNLIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26/h8-9,17H,5-7,10H2,1-4H3,(H,24,26).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 423.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118572014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).