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

C20H22Cl2N2O2 — CID 154827369

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C)c(Cl)c2C1=O
InChIInChI=1S/C20H22Cl2N2O2/c1-10(2)14-8-16(21)13-5-6-24(20(26)17(13)18(14)22)9-15-11(3)7-12(4)23-19(15)25/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyDYFHLXWCILOVCB-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.68
Rot. Bonds3

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 154827369) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID154827369
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C)c(Cl)c2C1=O
InChIInChI=1S/C20H22Cl2N2O2/c1-10(2)14-8-16(21)13-5-6-24(20(26)17(13)18(14)22)9-15-11(3)7-12(4)23-19(15)25/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyDYFHLXWCILOVCB-UHFFFAOYSA-N
XLogP4.68
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one (CID 154827369) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is DYFHLXWCILOVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-10(2)14-8-16(21)13-5-6-24(20(26)17(13)18(14)22)9-15-11(3)7-12(4)23-19(15)25/h7-8,10,15H,5-6,9H2,1-4H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.31 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-propan-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).