N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide

C30H30N4O5S — CID 67860207

IUPACN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2
InChIKeyDFCXUAMAFAPLKI-UHFFFAOYSA-N
MW558.66 g/mol
LogP2.74
Rot. Bonds8

About N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide

N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide (PubChem CID 67860207) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
PubChem CID67860207
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC NameN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2
InChIKeyDFCXUAMAFAPLKI-UHFFFAOYSA-N
XLogP2.74
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide 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 N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide (CID 67860207) is N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide is O=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The InChIKey is DFCXUAMAFAPLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2.
What are the key properties of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide has a molecular weight of 558.66 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 67860207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).