[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone

C37H39N3O8S2 — CID 11636228

IUPAC[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2C1
InChIInChI=1S/C37H39N3O8S2/c41-34-32(22-33(35(42)36(34)43)50(47,48)40-19-15-27-8-4-5-9-29(27)24-40)37(44)38-16-14-28-10-11-31(21-30(28)23-38)49(45,46)39-17-12-26(13-18-39)20-25-6-2-1-3-7-25/h1-11,21-22,26,41-43H,12-20,23-24H2
InChIKeyXNWGWEJDYQCKGI-UHFFFAOYSA-N
MW717.87 g/mol
LogP4.39
Rot. Bonds7

About [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone

[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone (PubChem CID 11636228) has the molecular formula C37H39N3O8S2 and a molecular weight of 717.87 g/mol. Its IUPAC name is [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone.

Molecular Properties

Compound Name[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone
PubChem CID11636228
Molecular FormulaC37H39N3O8S2
Molecular Weight717.87 g/mol
Exact Mass717.22
IUPAC Name[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2C1
InChIInChI=1S/C37H39N3O8S2/c41-34-32(22-33(35(42)36(34)43)50(47,48)40-19-15-27-8-4-5-9-29(27)24-40)37(44)38-16-14-28-10-11-31(21-30(28)23-38)49(45,46)39-17-12-26(13-18-39)20-25-6-2-1-3-7-25/h1-11,21-22,26,41-43H,12-20,23-24H2
InChIKeyXNWGWEJDYQCKGI-UHFFFAOYSA-N
XLogP4.39
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.87
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone?
The IUPAC name of [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone (CID 11636228) is [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone.
What is the SMILES notation for [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone?
The canonical SMILES for [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone is O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2C1.
What is the InChIKey of [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone?
The InChIKey is XNWGWEJDYQCKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O8S2/c41-34-32(22-33(35(42)36(34)43)50(47,48)40-19-15-27-8-4-5-9-29(27)24-40)37(44)38-16-14-28-10-11-31(21-30(28)23-38)49(45,46)39-17-12-26(13-18-39)20-25-6-2-1-3-7-25/h1-11,21-22,26,41-43H,12-20,23-24H2.
What are the key properties of [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone?
[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone has a molecular weight of 717.87 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone is sourced from PubChem (CID 11636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).