N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide

C21H20N4O4 — CID 90490202

IUPACN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4/c26-20(14-6-5-9-16(12-14)25(28)29)22-13-19-17-10-3-4-11-18(17)21(27)24(23-19)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,13H2,(H,22,26)
InChIKeyQZHGKSTUTTVIQU-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.35
Rot. Bonds5

About N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide (PubChem CID 90490202) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide
PubChem CID90490202
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4/c26-20(14-6-5-9-16(12-14)25(28)29)22-13-19-17-10-3-4-11-18(17)21(27)24(23-19)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,13H2,(H,22,26)
InChIKeyQZHGKSTUTTVIQU-UHFFFAOYSA-N
XLogP3.35
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide 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

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-fluorobenzamide
CID 90490188
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3,4,5-trimethoxybenzamide
CID 71779529
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 71779551
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71779547
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 90490157
(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90490216
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide (CID 90490202) is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide is O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide?
The InChIKey is QZHGKSTUTTVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-20(14-6-5-9-16(12-14)25(28)29)22-13-19-17-10-3-4-11-18(17)21(27)24(23-19)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,13H2,(H,22,26).
What are the key properties of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide?
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide has a molecular weight of 392.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 90490202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).