3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C28H27N5O5 — CID 135263956

IUPAC3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3cc4c(c([N+](=O)[O-])c3)CCN(C(=O)c3ccccc3)C4)ccc21
InChIInChI=1S/C28H27N5O5/c1-3-32-24-10-9-21(17(2)27(24)29-30-32)23(15-26(34)35)19-13-20-16-31(28(36)18-7-5-4-6-8-18)12-11-22(20)25(14-19)33(37)38/h4-10,13-14,23H,3,11-12,15-16H2,1-2H3,(H,34,35)
InChIKeyBWQOZDCZTAROBM-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.47
Rot. Bonds7

About 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263956) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135263956
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3cc4c(c([N+](=O)[O-])c3)CCN(C(=O)c3ccccc3)C4)ccc21
InChIInChI=1S/C28H27N5O5/c1-3-32-24-10-9-21(17(2)27(24)29-30-32)23(15-26(34)35)19-13-20-16-31(28(36)18-7-5-4-6-8-18)12-11-22(20)25(14-19)33(37)38/h4-10,13-14,23H,3,11-12,15-16H2,1-2H3,(H,34,35)
InChIKeyBWQOZDCZTAROBM-UHFFFAOYSA-N
XLogP4.47
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263956) is 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3cc4c(c([N+](=O)[O-])c3)CCN(C(=O)c3ccccc3)C4)ccc21.
What is the InChIKey of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is BWQOZDCZTAROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-3-32-24-10-9-21(17(2)27(24)29-30-32)23(15-26(34)35)19-13-20-16-31(28(36)18-7-5-4-6-8-18)12-11-22(20)25(14-19)33(37)38/h4-10,13-14,23H,3,11-12,15-16H2,1-2H3,(H,34,35).
What are the key properties of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 513.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).