9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

C25H20N2O5 — CID 87766066

IUPAC9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1cc2cc(=O)[nH]cc2c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc12
InChIInChI=1S/C25H20N2O5/c28-23-13-18-12-21(25(30)31)19-6-5-17(11-20(19)22(18)14-26-23)15-1-3-16(4-2-15)24(29)27-7-9-32-10-8-27/h1-6,11-14H,7-10H2,(H,26,28)(H,30,31)
InChIKeyJZFJLEDUBURNMU-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.52
Rot. Bonds3

About 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (PubChem CID 87766066) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
PubChem CID87766066
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1cc2cc(=O)[nH]cc2c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc12
InChIInChI=1S/C25H20N2O5/c28-23-13-18-12-21(25(30)31)19-6-5-17(11-20(19)22(18)14-26-23)15-1-3-16(4-2-15)24(29)27-7-9-32-10-8-27/h1-6,11-14H,7-10H2,(H,26,28)(H,30,31)
InChIKeyJZFJLEDUBURNMU-UHFFFAOYSA-N
XLogP3.52
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(morpholine-4-carbonyl)-4-phenyl-1H-pyridin-2-one
CID 134211396
2-oxo-5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyridine-4-carboxylic acid
CID 53224626
9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87765169
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
2-hydroxy-6-[4-(morpholine-4-carbonyl)phenyl]naphthalene-1-carbaldehyde
CID 59599773
6-(morpholine-4-carbonyl)-4-oxo-1H-pyridine-3-carboxylic acid
CID 13216305
2-hydroxy-5-(morpholine-4-carbonyl)benzoic acid
CID 123499675
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87764780
[4-[2-(2-hydroxyethyl)-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
CID 22274541
[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 46383992
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494

Frequently Asked Questions

What is the IUPAC name of 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The IUPAC name of 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (CID 87766066) is 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The canonical SMILES for 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is O=C(O)c1cc2cc(=O)[nH]cc2c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc12.
What is the InChIKey of 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The InChIKey is JZFJLEDUBURNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-23-13-18-12-21(25(30)31)19-6-5-17(11-20(19)22(18)14-26-23)15-1-3-16(4-2-15)24(29)27-7-9-32-10-8-27/h1-6,11-14H,7-10H2,(H,26,28)(H,30,31).
What are the key properties of 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 87766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).