methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate

C25H25BrN2O3S — CID 122551192

IUPACmethyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3c(C)c(-c4cccs4)nc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C25H25BrN2O3S/c1-15-20(17-14-16(26)5-6-18(17)27-21(15)19-4-3-13-32-19)22(29)28-25-10-7-24(8-11-25,9-12-25)23(30)31-2/h3-6,13-14H,7-12H2,1-2H3,(H,28,29)
InChIKeyWGBMNLYQCXMUNJ-UHFFFAOYSA-N
MW513.46 g/mol
LogP6.03
Rot. Bonds4

About methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 122551192) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID122551192
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Namemethyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3c(C)c(-c4cccs4)nc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C25H25BrN2O3S/c1-15-20(17-14-16(26)5-6-18(17)27-21(15)19-4-3-13-32-19)22(29)28-25-10-7-24(8-11-25,9-12-25)23(30)31-2/h3-6,13-14H,7-12H2,1-2H3,(H,28,29)
InChIKeyWGBMNLYQCXMUNJ-UHFFFAOYSA-N
XLogP6.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate (CID 122551192) is methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NC(=O)c3c(C)c(-c4cccs4)nc4ccc(Br)cc34)(CC1)CC2.
What is the InChIKey of methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is WGBMNLYQCXMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-15-20(17-14-16(26)5-6-18(17)27-21(15)19-4-3-13-32-19)22(29)28-25-10-7-24(8-11-25,9-12-25)23(30)31-2/h3-6,13-14H,7-12H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 513.46 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 122551192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).