2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C39H37N3O9S2 — CID 58626430

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)NCCc3ccc(Oc4ccccc4)cc3)cc2C1
InChIInChI=1S/C39H37N3O9S2/c43-36-34(23-35(37(44)38(36)45)53(49,50)42-21-18-27-6-4-5-7-29(27)25-42)39(46)41-20-17-28-12-15-33(22-30(28)24-41)52(47,48)40-19-16-26-10-13-32(14-11-26)51-31-8-2-1-3-9-31/h1-15,22-23,40,43-45H,16-21,24-25H2
InChIKeyUUNYPWAXHYIPMH-UHFFFAOYSA-N
MW755.87 g/mol
LogP5.06
Rot. Bonds10

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 58626430) has the molecular formula C39H37N3O9S2 and a molecular weight of 755.87 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID58626430
Molecular FormulaC39H37N3O9S2
Molecular Weight755.87 g/mol
Exact Mass755.20
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)NCCc3ccc(Oc4ccccc4)cc3)cc2C1
InChIInChI=1S/C39H37N3O9S2/c43-36-34(23-35(37(44)38(36)45)53(49,50)42-21-18-27-6-4-5-7-29(27)25-42)39(46)41-20-17-28-12-15-33(22-30(28)24-41)52(47,48)40-19-16-26-10-13-32(14-11-26)51-31-8-2-1-3-9-31/h1-15,22-23,40,43-45H,16-21,24-25H2
InChIKeyUUNYPWAXHYIPMH-UHFFFAOYSA-N
XLogP5.06
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 58626430) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)NCCc3ccc(Oc4ccccc4)cc3)cc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is UUNYPWAXHYIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O9S2/c43-36-34(23-35(37(44)38(36)45)53(49,50)42-21-18-27-6-4-5-7-29(27)25-42)39(46)41-20-17-28-12-15-33(22-30(28)24-41)52(47,48)40-19-16-26-10-13-32(14-11-26)51-31-8-2-1-3-9-31/h1-15,22-23,40,43-45H,16-21,24-25H2.
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 755.87 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 58626430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).