tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate

C30H31BrN2O4 — CID 176682772

IUPACtert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2=O
InChIInChI=1S/C30H31BrN2O4/c1-18-24(21-16-20(31)10-11-22(21)32-25(18)19-8-6-5-7-9-19)26(35)33-30-14-12-29(13-15-30,17-23(30)34)27(36)37-28(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,33,35)
InChIKeyBRDAKWZBKLVTDX-UHFFFAOYSA-N
MW563.49 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682772) has the molecular formula C30H31BrN2O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
PubChem CID176682772
Molecular FormulaC30H31BrN2O4
Molecular Weight563.49 g/mol
Exact Mass562.15
IUPAC Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2=O
InChIInChI=1S/C30H31BrN2O4/c1-18-24(21-16-20(31)10-11-22(21)32-25(18)19-8-6-5-7-9-19)26(35)33-30-14-12-29(13-15-30,17-23(30)34)27(36)37-28(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,33,35)
InChIKeyBRDAKWZBKLVTDX-UHFFFAOYSA-N
XLogP6.32
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

CID 177209329
CID 177209329
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682478
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682868
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
CID 176682516
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682741
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
CID 176682740
tert-butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682867
4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122551211
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682893
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682806
tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate (CID 176682772) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2=O.
What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is BRDAKWZBKLVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O4/c1-18-24(21-16-20(31)10-11-22(21)32-25(18)19-8-6-5-7-9-19)26(35)33-30-14-12-29(13-15-30,17-23(30)34)27(36)37-28(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 563.49 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).