7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C25H24N4O6S — CID 86574696

IUPAC7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1n2CS1
InChIInChI=1S/C25H24N4O6S/c1-25(2,3)26-22(31)20-14-7-5-4-6-13(14)8-9-27(20)17-11-16-15(10-18(17)29(34)35)21(30)19(24(32)33)23-28(16)12-36-23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyTUOVQEFRCSRDKA-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.69
Rot. Bonds4

About 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574696) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID86574696
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1n2CS1
InChIInChI=1S/C25H24N4O6S/c1-25(2,3)26-22(31)20-14-7-5-4-6-13(14)8-9-27(20)17-11-16-15(10-18(17)29(34)35)21(30)19(24(32)33)23-28(16)12-36-23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyTUOVQEFRCSRDKA-UHFFFAOYSA-N
XLogP3.69
TPSA134.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574696) is 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CC(C)(C)NC(=O)C1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1n2CS1.
What is the InChIKey of 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is TUOVQEFRCSRDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-25(2,3)26-22(31)20-14-7-5-4-6-13(14)8-9-27(20)17-11-16-15(10-18(17)29(34)35)21(30)19(24(32)33)23-28(16)12-36-23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 508.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).