5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one

C28H32N2O5 — CID 71704425

IUPAC5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
SMILESCOc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCC(c4ccccc4)C3)c1O)CC2
InChIInChI=1S/C28H32N2O5/c1-33-25-12-20-8-10-29(15-22(20)13-26(25)34-2)16-23-18-35-28(32)24(27(23)31)17-30-11-9-21(14-30)19-6-4-3-5-7-19/h3-7,12-13,18,21,31H,8-11,14-17H2,1-2H3
InChIKeySFLGOQQXPHKYPR-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.91
Rot. Bonds7

About 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one

5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one (PubChem CID 71704425) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
PubChem CID71704425
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
SMILESCOc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCC(c4ccccc4)C3)c1O)CC2
InChIInChI=1S/C28H32N2O5/c1-33-25-12-20-8-10-29(15-22(20)13-26(25)34-2)16-23-18-35-28(32)24(27(23)31)17-30-11-9-21(14-30)19-6-4-3-5-7-19/h3-7,12-13,18,21,31H,8-11,14-17H2,1-2H3
InChIKeySFLGOQQXPHKYPR-UHFFFAOYSA-N
XLogP3.91
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one?
The IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one (CID 71704425) is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one.
What is the SMILES notation for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one?
The canonical SMILES for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one is COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCC(c4ccccc4)C3)c1O)CC2.
What is the InChIKey of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one?
The InChIKey is SFLGOQQXPHKYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-33-25-12-20-8-10-29(15-22(20)13-26(25)34-2)16-23-18-35-28(32)24(27(23)31)17-30-11-9-21(14-30)19-6-4-3-5-7-19/h3-7,12-13,18,21,31H,8-11,14-17H2,1-2H3.
What are the key properties of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one?
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one has a molecular weight of 476.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one is sourced from PubChem (CID 71704425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).