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

C22H22Cl2N2O3 — CID 118616478

IUPAC5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C4=CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H22Cl2N2O3/c1-12-9-13(2)25-21(27)17(12)11-26-6-3-15-18(23)10-16(14-4-7-29-8-5-14)20(24)19(15)22(26)28/h4,9-10H,3,5-8,11H2,1-2H3,(H,25,27)
InChIKeyMRUOKUDUQNARBX-UHFFFAOYSA-N
MW433.34 g/mol
LogP4.30
Rot. Bonds3

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

5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118616478) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118616478
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C4=CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H22Cl2N2O3/c1-12-9-13(2)25-21(27)17(12)11-26-6-3-15-18(23)10-16(14-4-7-29-8-5-14)20(24)19(15)22(26)28/h4,9-10H,3,5-8,11H2,1-2H3,(H,25,27)
InChIKeyMRUOKUDUQNARBX-UHFFFAOYSA-N
XLogP4.30
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118616478) is 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc(C4=CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MRUOKUDUQNARBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-12-9-13(2)25-21(27)17(12)11-26-6-3-15-18(23)10-16(14-4-7-29-8-5-14)20(24)19(15)22(26)28/h4,9-10H,3,5-8,11H2,1-2H3,(H,25,27).
What are the key properties of 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 433.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118616478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).