3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one

C19H20N2O2 — CID 91810427

IUPAC3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGXNFWDRMXAHNFL-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.27
Rot. Bonds4

About 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one

3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one (PubChem CID 91810427) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one
PubChem CID91810427
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGXNFWDRMXAHNFL-UHFFFAOYSA-N
XLogP3.27
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one (CID 91810427) is 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one is COc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one?
The InChIKey is GXNFWDRMXAHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22).
What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one?
3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one has a molecular weight of 308.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 91810427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).