N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide

C25H24N4O4 — CID 24789196

IUPACN-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide
SMILESNC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O4/c26-24(30)15-21(27-25(31)18-7-2-1-3-8-18)19-10-11-22(23(14-19)29(32)33)28-13-12-17-6-4-5-9-20(17)16-28/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,31)
InChIKeyHCQCFRVCGGULLA-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.50
Rot. Bonds7

About N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide

N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide (PubChem CID 24789196) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide
PubChem CID24789196
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide
SMILESNC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O4/c26-24(30)15-21(27-25(31)18-7-2-1-3-8-18)19-10-11-22(23(14-19)29(32)33)28-13-12-17-6-4-5-9-20(17)16-28/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,31)
InChIKeyHCQCFRVCGGULLA-UHFFFAOYSA-N
XLogP3.50
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide 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-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide (CID 24789196) is N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide is NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide?
The InChIKey is HCQCFRVCGGULLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-24(30)15-21(27-25(31)18-7-2-1-3-8-18)19-10-11-22(23(14-19)29(32)33)28-13-12-17-6-4-5-9-20(17)16-28/h1-11,14,21H,12-13,15-16H2,(H2,26,30)(H,27,31).
What are the key properties of N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide?
N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 24789196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).