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

C23H26Cl2N2O4 — CID 118580534

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
InChIInChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(28)17(12)10-27-6-4-15-18(24)9-16(20(25)19(15)23(27)29)21(30-3)14-5-7-31-11-14/h8-9,14,21H,4-7,10-11H2,1-3H3,(H,26,28)
InChIKeyRSWZEDXOZHLOGZ-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.22
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580534) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580534
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
InChIInChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(28)17(12)10-27-6-4-15-18(24)9-16(20(25)19(15)23(27)29)21(30-3)14-5-7-31-11-14/h8-9,14,21H,4-7,10-11H2,1-3H3,(H,26,28)
InChIKeyRSWZEDXOZHLOGZ-UHFFFAOYSA-N
XLogP4.22
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118580534) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-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-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RSWZEDXOZHLOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(28)17(12)10-27-6-4-15-18(24)9-16(20(25)19(15)23(27)29)21(30-3)14-5-7-31-11-14/h8-9,14,21H,4-7,10-11H2,1-3H3,(H,26,28).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 465.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).