2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one

C26H21ClN4O5 — CID 3406560

IUPAC2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n1-c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C26H21ClN4O5/c27-17-9-10-23(29-11-13-36-14-12-29)24(15-17)30-25(32)19-6-2-1-5-18(19)20(26(30)33)16-28-21-7-3-4-8-22(21)31(34)35/h1-10,15-16,33H,11-14H2/b28-16+
InChIKeyZIBQOYDBLUTKKJ-LQKURTRISA-N
MW504.93 g/mol
LogP4.85
Rot. Bonds5

About 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one

2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one (PubChem CID 3406560) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one
PubChem CID3406560
Molecular FormulaC26H21ClN4O5
Molecular Weight504.93 g/mol
Exact Mass504.12
IUPAC Name2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n1-c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C26H21ClN4O5/c27-17-9-10-23(29-11-13-36-14-12-29)24(15-17)30-25(32)19-6-2-1-5-18(19)20(26(30)33)16-28-21-7-3-4-8-22(21)31(34)35/h1-10,15-16,33H,11-14H2/b28-16+
InChIKeyZIBQOYDBLUTKKJ-LQKURTRISA-N
XLogP4.85
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one (CID 3406560) is 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n1-c1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is ZIBQOYDBLUTKKJ-LQKURTRISA-N. The full InChI is InChI=1S/C26H21ClN4O5/c27-17-9-10-23(29-11-13-36-14-12-29)24(15-17)30-25(32)19-6-2-1-5-18(19)20(26(30)33)16-28-21-7-3-4-8-22(21)31(34)35/h1-10,15-16,33H,11-14H2/b28-16+.
What are the key properties of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one?
2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 504.93 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(2-nitrophenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 3406560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).