4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

C26H25BrN2O3 — CID 122551092

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyQZWSDSOAZQAJDD-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.88
Rot. Bonds4

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122551092) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122551092
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyQZWSDSOAZQAJDD-UHFFFAOYSA-N
XLogP5.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122551092) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is QZWSDSOAZQAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 493.40 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122551092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).