6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one

C36H34N2O5 — CID 69469122

IUPAC6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(COCC3=C(c4ccccc4)C4=CC(OC)C(=O)CC4=CN3C)c(-c3ccccc3)c2c1
InChIInChI=1S/C36H34N2O5/c1-37-20-25-17-32(39)33(42-4)19-28(25)34(23-11-7-5-8-12-23)30(37)21-43-22-31-35(24-13-9-6-10-14-24)29-18-26(41-3)15-16-27(29)36(40)38(31)2/h5-16,18-20,33H,17,21-22H2,1-4H3
InChIKeyBQPFETYVHBLEIC-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.89
Rot. Bonds8

About 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one

6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 69469122) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
PubChem CID69469122
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Name6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(COCC3=C(c4ccccc4)C4=CC(OC)C(=O)CC4=CN3C)c(-c3ccccc3)c2c1
InChIInChI=1S/C36H34N2O5/c1-37-20-25-17-32(39)33(42-4)19-28(25)34(23-11-7-5-8-12-23)30(37)21-43-22-31-35(24-13-9-6-10-14-24)29-18-26(41-3)15-16-27(29)36(40)38(31)2/h5-16,18-20,33H,17,21-22H2,1-4H3
InChIKeyBQPFETYVHBLEIC-UHFFFAOYSA-N
XLogP5.89
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one (CID 69469122) is 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one is COc1ccc2c(=O)n(C)c(COCC3=C(c4ccccc4)C4=CC(OC)C(=O)CC4=CN3C)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is BQPFETYVHBLEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-37-20-25-17-32(39)33(42-4)19-28(25)34(23-11-7-5-8-12-23)30(37)21-43-22-31-35(24-13-9-6-10-14-24)29-18-26(41-3)15-16-27(29)36(40)38(31)2/h5-16,18-20,33H,17,21-22H2,1-4H3.
What are the key properties of 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 574.68 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(6-methoxy-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinolin-3-yl)methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 69469122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).