4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate

C32H38ClN3O6 — CID 110186930

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate
SMILESO=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)C1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C30H36ClN3O2.C2H2O4/c31-24-14-12-22(13-15-24)21-28-26-10-4-5-11-27(26)30(36)34(32-28)25-9-6-18-33(19-16-25)20-17-29(35)23-7-2-1-3-8-23;3-1(4)2(5)6/h4-5,10-15,23,25H,1-3,6-9,16-21H2;(H,3,4)(H,5,6)
InChIKeyIGUZWHSNKCVRMP-UHFFFAOYSA-N
MW596.12 g/mol
LogP2.61
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate

4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate (PubChem CID 110186930) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate
PubChem CID110186930
Molecular FormulaC32H38ClN3O6
Molecular Weight596.12 g/mol
Exact Mass595.24
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate
SMILESO=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)C1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C30H36ClN3O2.C2H2O4/c31-24-14-12-22(13-15-24)21-28-26-10-4-5-11-27(26)30(36)34(32-28)25-9-6-18-33(19-16-25)20-17-29(35)23-7-2-1-3-8-23;3-1(4)2(5)6/h4-5,10-15,23,25H,1-3,6-9,16-21H2;(H,3,4)(H,5,6)
InChIKeyIGUZWHSNKCVRMP-UHFFFAOYSA-N
XLogP2.61
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.12
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate 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

4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110187775
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
CID 71313563
4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
CID 110186147
2-(4-chlorophenyl)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]acetamide
CID 90490236
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
CID 110187218
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate (CID 110186930) is 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate is O=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)C1CCCCC1.O=C([O-])C(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate?
The InChIKey is IGUZWHSNKCVRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2.C2H2O4/c31-24-14-12-22(13-15-24)21-28-26-10-4-5-11-27(26)30(36)34(32-28)25-9-6-18-33(19-16-25)20-17-29(35)23-7-2-1-3-8-23;3-1(4)2(5)6/h4-5,10-15,23,25H,1-3,6-9,16-21H2;(H,3,4)(H,5,6).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate?
4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate has a molecular weight of 596.12 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 110186930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).