1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one

C22H19NO3 — CID 141346200

IUPAC1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one
SMILESCOc1[nH]c(=O)c(Cc2ccc3ccccc3c2)c2c(OC)cccc12
InChIInChI=1S/C22H19NO3/c1-25-19-9-5-8-17-20(19)18(21(24)23-22(17)26-2)13-14-10-11-15-6-3-4-7-16(15)12-14/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyDLKXDUULSFINFX-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.29
Rot. Bonds4

About 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one

1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one (PubChem CID 141346200) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one
PubChem CID141346200
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one
SMILESCOc1[nH]c(=O)c(Cc2ccc3ccccc3c2)c2c(OC)cccc12
InChIInChI=1S/C22H19NO3/c1-25-19-9-5-8-17-20(19)18(21(24)23-22(17)26-2)13-14-10-11-15-6-3-4-7-16(15)12-14/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyDLKXDUULSFINFX-UHFFFAOYSA-N
XLogP4.29
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one?
The IUPAC name of 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one (CID 141346200) is 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one?
The canonical SMILES for 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one is COc1[nH]c(=O)c(Cc2ccc3ccccc3c2)c2c(OC)cccc12.
What is the InChIKey of 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one?
The InChIKey is DLKXDUULSFINFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-25-19-9-5-8-17-20(19)18(21(24)23-22(17)26-2)13-14-10-11-15-6-3-4-7-16(15)12-14/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one?
1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one has a molecular weight of 345.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-4-(naphthalen-2-ylmethyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 141346200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).