1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid

C23H23BrN2O3 — CID 126696102

IUPAC1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(Br)cc1)c1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C23H23BrN2O3/c1-23(2,3)13-20(27)26(14-15-4-7-18(24)8-5-15)21-19-9-6-17(22(28)29)12-16(19)10-11-25-21/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyLWIULMIZSOIPSJ-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.66
Rot. Bonds5

About 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid

1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid (PubChem CID 126696102) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
PubChem CID126696102
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(Br)cc1)c1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C23H23BrN2O3/c1-23(2,3)13-20(27)26(14-15-4-7-18(24)8-5-15)21-19-9-6-17(22(28)29)12-16(19)10-11-25-21/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyLWIULMIZSOIPSJ-UHFFFAOYSA-N
XLogP5.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid (CID 126696102) is 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid is CC(C)(C)CC(=O)N(Cc1ccc(Br)cc1)c1nccc2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The InChIKey is LWIULMIZSOIPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-23(2,3)13-20(27)26(14-15-4-7-18(24)8-5-15)21-19-9-6-17(22(28)29)12-16(19)10-11-25-21/h4-12H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid has a molecular weight of 455.35 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 126696102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).