6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide

C26H26BrN3O2 — CID 122551208

IUPAC6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C26H26BrN3O2/c1-16-21(23(31)30-26-12-9-25(10-13-26,11-14-26)24(28)32)19-15-18(27)7-8-20(19)29-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,28,32)(H,30,31)
InChIKeyCTPIZKQCNZVSPC-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.28
Rot. Bonds4

About 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide

6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide (PubChem CID 122551208) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide
PubChem CID122551208
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIInChI=1S/C26H26BrN3O2/c1-16-21(23(31)30-26-12-9-25(10-13-26,11-14-26)24(28)32)19-15-18(27)7-8-20(19)29-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,28,32)(H,30,31)
InChIKeyCTPIZKQCNZVSPC-UHFFFAOYSA-N
XLogP5.28
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide (CID 122551208) is 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(N)=O)(CC1)CC2.
What is the InChIKey of 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide?
The InChIKey is CTPIZKQCNZVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-16-21(23(31)30-26-12-9-25(10-13-26,11-14-26)24(28)32)19-15-18(27)7-8-20(19)29-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide?
6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 122551208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).