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

C24H23NO5 — CID 7292993

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
SMILESCOc1ccc(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C24H23NO5/c1-28-20-8-6-18(7-9-20)23(27)15-30-24-16-29-21(12-22(24)26)14-25-11-10-17-4-2-3-5-19(17)13-25/h2-9,12,16H,10-11,13-15H2,1H3
InChIKeyCYHZHHOBFROZSM-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.47
Rot. Bonds7

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one (PubChem CID 7292993) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
PubChem CID7292993
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
SMILESCOc1ccc(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C24H23NO5/c1-28-20-8-6-18(7-9-20)23(27)15-30-24-16-29-21(12-22(24)26)14-25-11-10-17-4-2-3-5-19(17)13-25/h2-9,12,16H,10-11,13-15H2,1H3
InChIKeyCYHZHHOBFROZSM-UHFFFAOYSA-N
XLogP3.47
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one (CID 7292993) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one is COc1ccc(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
The InChIKey is CYHZHHOBFROZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-28-20-8-6-18(7-9-20)23(27)15-30-24-16-29-21(12-22(24)26)14-25-11-10-17-4-2-3-5-19(17)13-25/h2-9,12,16H,10-11,13-15H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one has a molecular weight of 405.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 7292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).