[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone

C23H19NO4 — CID 99997912

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1coc2ccc(O)c(CN3CCc4ccccc4C3)c12
InChIInChI=1S/C23H19NO4/c25-19-7-8-20-22(18(14-28-20)23(26)21-6-3-11-27-21)17(19)13-24-10-9-15-4-1-2-5-16(15)12-24/h1-8,11,14,25H,9-10,12-13H2
InChIKeyXIUAHAFEHGNAJR-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.52
Rot. Bonds4

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

[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone (PubChem CID 99997912) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
PubChem CID99997912
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1coc2ccc(O)c(CN3CCc4ccccc4C3)c12
InChIInChI=1S/C23H19NO4/c25-19-7-8-20-22(18(14-28-20)23(26)21-6-3-11-27-21)17(19)13-24-10-9-15-4-1-2-5-16(15)12-24/h1-8,11,14,25H,9-10,12-13H2
InChIKeyXIUAHAFEHGNAJR-UHFFFAOYSA-N
XLogP4.52
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 110206741
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-naphthalen-2-ylmethanone
CID 127254802
[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
CID 127255296
(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 1246006
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71754396
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-(5-methoxy-1-benzofuran-3-yl)methanone
CID 1208316
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
2-(1,3-dihydroisoindol-2-yl)-1-(furan-2-yl)ethanone
CID 62206434
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone (CID 99997912) is [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone is O=C(c1ccco1)c1coc2ccc(O)c(CN3CCc4ccccc4C3)c12.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
The InChIKey is XIUAHAFEHGNAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c25-19-7-8-20-22(18(14-28-20)23(26)21-6-3-11-27-21)17(19)13-24-10-9-15-4-1-2-5-16(15)12-24/h1-8,11,14,25H,9-10,12-13H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone has a molecular weight of 373.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 99997912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).