N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide

C25H22N2O5 — CID 87688679

IUPACN-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(CCCOc3ccc(Oc4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C25H22N2O5/c28-24(26-30)19-8-7-18-13-15-27(25(29)23(18)17-19)14-4-16-31-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21/h1-3,5-13,15,17,30H,4,14,16H2,(H,26,28)
InChIKeyXCETWCKQUUSYIH-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.38
Rot. Bonds8

About N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide

N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide (PubChem CID 87688679) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
PubChem CID87688679
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC NameN-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(CCCOc3ccc(Oc4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C25H22N2O5/c28-24(26-30)19-8-7-18-13-15-27(25(29)23(18)17-19)14-4-16-31-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21/h1-3,5-13,15,17,30H,4,14,16H2,(H,26,28)
InChIKeyXCETWCKQUUSYIH-UHFFFAOYSA-N
XLogP4.38
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide 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-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide?
The IUPAC name of N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide (CID 87688679) is N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide is O=C(NO)c1ccc2ccn(CCCOc3ccc(Oc4ccccc4)cc3)c(=O)c2c1.
What is the InChIKey of N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide?
The InChIKey is XCETWCKQUUSYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-24(26-30)19-8-7-18-13-15-27(25(29)23(18)17-19)14-4-16-31-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21/h1-3,5-13,15,17,30H,4,14,16H2,(H,26,28).
What are the key properties of N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide?
N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 87688679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).