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

C26H24BrClN2O3 — CID 122551211

IUPAC4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C26H24BrClN2O3/c1-15-21(23(31)30-26-10-7-25(8-11-26,9-12-26)24(32)33)19-14-17(27)5-6-20(19)29-22(15)16-3-2-4-18(28)13-16/h2-6,13-14H,7-12H2,1H3,(H,30,31)(H,32,33)
InChIKeyFUIDZWDZAMBQCV-UHFFFAOYSA-N
MW527.85 g/mol
LogP6.53
Rot. Bonds4

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

4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122551211) has the molecular formula C26H24BrClN2O3 and a molecular weight of 527.85 g/mol. Its IUPAC name is 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122551211
Molecular FormulaC26H24BrClN2O3
Molecular Weight527.85 g/mol
Exact Mass526.07
IUPAC Name4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C26H24BrClN2O3/c1-15-21(23(31)30-26-10-7-25(8-11-26,9-12-26)24(32)33)19-14-17(27)5-6-20(19)29-22(15)16-3-2-4-18(28)13-16/h2-6,13-14H,7-12H2,1H3,(H,30,31)(H,32,33)
InChIKeyFUIDZWDZAMBQCV-UHFFFAOYSA-N
XLogP6.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.85
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122551211) is 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2cccc(Cl)c2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is FUIDZWDZAMBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN2O3/c1-15-21(23(31)30-26-10-7-25(8-11-26,9-12-26)24(32)33)19-14-17(27)5-6-20(19)29-22(15)16-3-2-4-18(28)13-16/h2-6,13-14H,7-12H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 527.85 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122551211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).