2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide

C26H26N4O6 — CID 2944672

IUPAC2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCc3ccccc3C2)c(OC)c1
InChIInChI=1S/C26H26N4O6/c1-35-20-8-10-23(24(14-20)36-2)28-26(32)21-13-19(30(33)34)7-9-22(21)27-25(31)16-29-12-11-17-5-3-4-6-18(17)15-29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUNNLJKNMNJZZAX-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.86
Rot. Bonds8

About 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide (PubChem CID 2944672) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide
PubChem CID2944672
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCc3ccccc3C2)c(OC)c1
InChIInChI=1S/C26H26N4O6/c1-35-20-8-10-23(24(14-20)36-2)28-26(32)21-13-19(30(33)34)7-9-22(21)27-25(31)16-29-12-11-17-5-3-4-6-18(17)15-29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUNNLJKNMNJZZAX-UHFFFAOYSA-N
XLogP3.86
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide with MolForge

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Related Compounds

2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 86868141
N-(2-fluorophenyl)-5-nitro-2-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 2943753
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2439104
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8900035
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 20907631
N-(5-chloro-2-methoxyphenyl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 60585239
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
N-(2-fluorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-5-nitrobenzamide
CID 2943819

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide?
The IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide (CID 2944672) is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCc3ccccc3C2)c(OC)c1.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide?
The InChIKey is UNNLJKNMNJZZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-35-20-8-10-23(24(14-20)36-2)28-26(32)21-13-19(30(33)34)7-9-22(21)27-25(31)16-29-12-11-17-5-3-4-6-18(17)15-29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide?
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide has a molecular weight of 490.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide is sourced from PubChem (CID 2944672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).