6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide

C26H25BrN4O2S — CID 130424882

IUPAC6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C3=NOSN3)(CC1)CC2
InChIInChI=1S/C26H25BrN4O2S/c1-16-21(19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17)23(32)29-26-12-9-25(10-13-26,11-14-26)24-30-33-34-31-24/h2-8,15H,9-14H2,1H3,(H,29,32)(H,30,31)
InChIKeyUMIFMNDDWPPVFN-UHFFFAOYSA-N
MW537.48 g/mol
LogP6.29
Rot. Bonds4

About 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide

6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide (PubChem CID 130424882) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
PubChem CID130424882
Molecular FormulaC26H25BrN4O2S
Molecular Weight537.48 g/mol
Exact Mass536.09
IUPAC Name6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C3=NOSN3)(CC1)CC2
InChIInChI=1S/C26H25BrN4O2S/c1-16-21(19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17)23(32)29-26-12-9-25(10-13-26,11-14-26)24-30-33-34-31-24/h2-8,15H,9-14H2,1H3,(H,29,32)(H,30,31)
InChIKeyUMIFMNDDWPPVFN-UHFFFAOYSA-N
XLogP6.29
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide (CID 130424882) is 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C3=NOSN3)(CC1)CC2.
What is the InChIKey of 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is UMIFMNDDWPPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-16-21(19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17)23(32)29-26-12-9-25(10-13-26,11-14-26)24-30-33-34-31-24/h2-8,15H,9-14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide?
6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 537.48 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 130424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).