3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone

C31H32N2O4 — CID 42542289

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
SMILESCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1
InChIInChI=1S/C31H32N2O4/c1-36-27-9-5-4-8-24(27)20-32-16-13-31(35,14-17-32)26-10-11-28-25(18-26)19-29(37-28)30(34)33-15-12-22-6-2-3-7-23(22)21-33/h2-11,18-19,35H,12-17,20-21H2,1H3
InChIKeyXFXASQAZBDUNFG-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.12
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone (PubChem CID 42542289) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
PubChem CID42542289
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
SMILESCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1
InChIInChI=1S/C31H32N2O4/c1-36-27-9-5-4-8-24(27)20-32-16-13-31(35,14-17-32)26-10-11-28-25(18-26)19-29(37-28)30(34)33-15-12-22-6-2-3-7-23(22)21-33/h2-11,18-19,35H,12-17,20-21H2,1H3
InChIKeyXFXASQAZBDUNFG-UHFFFAOYSA-N
XLogP5.12
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26398787
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534
(5-chloro-1-benzofuran-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 27659688
5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26350873
5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26340936
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
[5-[4-hydroxy-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-thiomorpholin-4-ylmethanone
CID 26340692
[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45185458
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
1-[1'-[(2-methoxyphenyl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089626
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 26334405

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone (CID 42542289) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone is COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The InChIKey is XFXASQAZBDUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-36-27-9-5-4-8-24(27)20-32-16-13-31(35,14-17-32)26-10-11-28-25(18-26)19-29(37-28)30(34)33-15-12-22-6-2-3-7-23(22)21-33/h2-11,18-19,35H,12-17,20-21H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone has a molecular weight of 496.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 42542289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).