3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

C25H23N3O4 — CID 112813031

IUPAC3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O4/c1-17-13-19(11-12-23(17)28(31)32)25(30)26-14-24(29)27-15-20-9-5-6-10-21(20)22(16-27)18-7-3-2-4-8-18/h2-13,22H,14-16H2,1H3,(H,26,30)
InChIKeyQMNQCKNXXIHPAY-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.81
Rot. Bonds5

About 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (PubChem CID 112813031) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
PubChem CID112813031
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O4/c1-17-13-19(11-12-23(17)28(31)32)25(30)26-14-24(29)27-15-20-9-5-6-10-21(20)22(16-27)18-7-3-2-4-8-18/h2-13,22H,14-16H2,1H3,(H,26,30)
InChIKeyQMNQCKNXXIHPAY-UHFFFAOYSA-N
XLogP3.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427
6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514843
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
CID 90535412
1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41445973
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 100683029

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (CID 112813031) is 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is Cc1cc(C(=O)NCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The InChIKey is QMNQCKNXXIHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-13-19(11-12-23(17)28(31)32)25(30)26-14-24(29)27-15-20-9-5-6-10-21(20)22(16-27)18-7-3-2-4-8-18/h2-13,22H,14-16H2,1H3,(H,26,30).
What are the key properties of 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide has a molecular weight of 429.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 112813031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).