2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one

C23H23NO3 — CID 7292975

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one
SMILESCc1cccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C23H23NO3/c1-17-5-4-6-18(11-17)15-27-23-16-26-21(12-22(23)25)14-24-10-9-19-7-2-3-8-20(19)13-24/h2-8,11-12,16H,9-10,13-15H2,1H3
InChIKeyJRIIYKFPRMJMNY-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.09
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one (PubChem CID 7292975) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one
PubChem CID7292975
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one
SMILESCc1cccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C23H23NO3/c1-17-5-4-6-18(11-17)15-27-23-16-26-21(12-22(23)25)14-24-10-9-19-7-2-3-8-20(19)13-24/h2-8,11-12,16H,9-10,13-15H2,1H3
InChIKeyJRIIYKFPRMJMNY-UHFFFAOYSA-N
XLogP4.09
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one (CID 7292975) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one is Cc1cccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one?
The InChIKey is JRIIYKFPRMJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-17-5-4-6-18(11-17)15-27-23-16-26-21(12-22(23)25)14-24-10-9-19-7-2-3-8-20(19)13-24/h2-8,11-12,16H,9-10,13-15H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one has a molecular weight of 361.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(3-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7292975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).