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

C23H26Cl2N2O5 — CID 118580515

IUPAC5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O
InChIInChI=1S/C23H26Cl2N2O5/c1-12-8-18(30-2)16(22(28)26-12)10-27-6-4-14-17(24)9-15(20(25)19(14)23(27)29)21(31-3)13-5-7-32-11-13/h8-9,13,21H,4-7,10-11H2,1-3H3,(H,26,28)
InChIKeyAZFROWZIMGUVBM-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.92
Rot. Bonds6

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

5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580515) has the molecular formula C23H26Cl2N2O5 and a molecular weight of 481.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4-methoxy-6-methyl-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-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580515
Molecular FormulaC23H26Cl2N2O5
Molecular Weight481.38 g/mol
Exact Mass480.12
IUPAC Name5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O
InChIInChI=1S/C23H26Cl2N2O5/c1-12-8-18(30-2)16(22(28)26-12)10-27-6-4-14-17(24)9-15(20(25)19(14)23(27)29)21(31-3)13-5-7-32-11-13/h8-9,13,21H,4-7,10-11H2,1-3H3,(H,26,28)
InChIKeyAZFROWZIMGUVBM-UHFFFAOYSA-N
XLogP3.92
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-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-2-[(4-methoxy-6-methyl-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-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118580515) is 5,8-dichloro-2-[(4-methoxy-6-methyl-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-methoxy-6-methyl-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-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is AZFROWZIMGUVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5/c1-12-8-18(30-2)16(22(28)26-12)10-27-6-4-14-17(24)9-15(20(25)19(14)23(27)29)21(31-3)13-5-7-32-11-13/h8-9,13,21H,4-7,10-11H2,1-3H3,(H,26,28).
What are the key properties of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 481.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).