[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone

C25H23NO6 — CID 110206741

IUPAC[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccco4)c13)CC2
InChIInChI=1S/C25H23NO6/c1-29-22-10-15-7-8-26(12-16(15)11-23(22)30-2)13-17-19(27)5-6-20-24(17)18(14-32-20)25(28)21-4-3-9-31-21/h3-6,9-11,14,27H,7-8,12-13H2,1-2H3
InChIKeyJRFIKCCFQAPGKP-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.54
Rot. Bonds6

About [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone

[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone (PubChem CID 110206741) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
PubChem CID110206741
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccco4)c13)CC2
InChIInChI=1S/C25H23NO6/c1-29-22-10-15-7-8-26(12-16(15)11-23(22)30-2)13-17-19(27)5-6-20-24(17)18(14-32-20)25(28)21-4-3-9-31-21/h3-6,9-11,14,27H,7-8,12-13H2,1-2H3
InChIKeyJRFIKCCFQAPGKP-UHFFFAOYSA-N
XLogP4.54
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone (CID 110206741) is [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone is COc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccco4)c13)CC2.
What is the InChIKey of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The InChIKey is JRFIKCCFQAPGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-29-22-10-15-7-8-26(12-16(15)11-23(22)30-2)13-17-19(27)5-6-20-24(17)18(14-32-20)25(28)21-4-3-9-31-21/h3-6,9-11,14,27H,7-8,12-13H2,1-2H3.
What are the key properties of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone has a molecular weight of 433.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 110206741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).