methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate

C28H28BrNO3 — CID 130405527

IUPACmethyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C28H28BrNO3/c1-18-22(19-6-4-3-5-7-19)16-20-8-9-21(29)17-23(20)24(18)25(31)30-28-13-10-27(11-14-28,12-15-28)26(32)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,30,31)
InChIKeyMWODILIRJZHNLF-UHFFFAOYSA-N
MW506.44 g/mol
LogP6.57
Rot. Bonds4

About methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 130405527) has the molecular formula C28H28BrNO3 and a molecular weight of 506.44 g/mol. Its IUPAC name is methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID130405527
Molecular FormulaC28H28BrNO3
Molecular Weight506.44 g/mol
Exact Mass505.13
IUPAC Namemethyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C28H28BrNO3/c1-18-22(19-6-4-3-5-7-19)16-20-8-9-21(29)17-23(20)24(18)25(31)30-28-13-10-27(11-14-28,12-15-28)26(32)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,30,31)
InChIKeyMWODILIRJZHNLF-UHFFFAOYSA-N
XLogP6.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130405598
ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
CID 130405548
3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 130421535
methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate
CID 130421708
methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 122551192
ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
CID 122551298
4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122551211
4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 134229672
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
CID 130405594
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772
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
7-bromo-2-methyl-3-phenylnaphthalene-1-carbaldehyde
CID 130405596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate (CID 130405527) is methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2.
What is the InChIKey of methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MWODILIRJZHNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO3/c1-18-22(19-6-4-3-5-7-19)16-20-8-9-21(29)17-23(20)24(18)25(31)30-28-13-10-27(11-14-28,12-15-28)26(32)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,30,31).
What are the key properties of methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 506.44 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 130405527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).