3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

C15H19N3O5 — CID 67698272

IUPAC3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(CCC(=O)O)c2c1CCN(C)C2
InChIInChI=1S/C15H19N3O5/c1-9(19)16-13-7-14(18(22)23)11(3-4-15(20)21)12-8-17(2)6-5-10(12)13/h7H,3-6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyOGFHORMYHAMUJK-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.56
Rot. Bonds5

About 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (PubChem CID 67698272) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
PubChem CID67698272
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(CCC(=O)O)c2c1CCN(C)C2
InChIInChI=1S/C15H19N3O5/c1-9(19)16-13-7-14(18(22)23)11(3-4-15(20)21)12-8-17(2)6-5-10(12)13/h7H,3-6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyOGFHORMYHAMUJK-UHFFFAOYSA-N
XLogP1.56
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.56
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'}

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Related Compounds

2-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 23193695
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
N-(2-ethyl-6-nitro-1,3-dihydroisoindol-5-yl)acetamide
CID 25139889
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 118465164
2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 156869890
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The IUPAC name of 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (CID 67698272) is 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.
What is the SMILES notation for 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The canonical SMILES for 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is CC(=O)Nc1cc([N+](=O)[O-])c(CCC(=O)O)c2c1CCN(C)C2.
What is the InChIKey of 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The InChIKey is OGFHORMYHAMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9(19)16-13-7-14(18(22)23)11(3-4-15(20)21)12-8-17(2)6-5-10(12)13/h7H,3-6,8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is sourced from PubChem (CID 67698272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).