ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate

C28H28BrClN2O3 — CID 122551298

IUPACethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(NC(=O)c3c(Cl)c(-c4ccccc4)nc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C28H28BrClN2O3/c1-2-35-26(34)27-11-6-12-28(15-13-27,16-14-27)32-25(33)22-20-17-19(29)9-10-21(20)31-24(23(22)30)18-7-4-3-5-8-18/h3-5,7-10,17H,2,6,11-16H2,1H3,(H,32,33)
InChIKeyHKRSYNMRLPPYRZ-UHFFFAOYSA-N
MW555.90 g/mol
LogP7.09
Rot. Bonds5

About ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate

ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate (PubChem CID 122551298) has the molecular formula C28H28BrClN2O3 and a molecular weight of 555.90 g/mol. Its IUPAC name is ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
PubChem CID122551298
Molecular FormulaC28H28BrClN2O3
Molecular Weight555.90 g/mol
Exact Mass554.10
IUPAC Nameethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(NC(=O)c3c(Cl)c(-c4ccccc4)nc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C28H28BrClN2O3/c1-2-35-26(34)27-11-6-12-28(15-13-27,16-14-27)32-25(33)22-20-17-19(29)9-10-21(20)31-24(23(22)30)18-7-4-3-5-8-18/h3-5,7-10,17H,2,6,11-16H2,1H3,(H,32,33)
InChIKeyHKRSYNMRLPPYRZ-UHFFFAOYSA-N
XLogP7.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.90
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The IUPAC name of ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate (CID 122551298) is ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate.
What is the SMILES notation for ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The canonical SMILES for ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate is CCOC(=O)C12CCCC(NC(=O)c3c(Cl)c(-c4ccccc4)nc4ccc(Br)cc34)(CC1)CC2.
What is the InChIKey of ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The InChIKey is HKRSYNMRLPPYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClN2O3/c1-2-35-26(34)27-11-6-12-28(15-13-27,16-14-27)32-25(33)22-20-17-19(29)9-10-21(20)31-24(23(22)30)18-7-4-3-5-8-18/h3-5,7-10,17H,2,6,11-16H2,1H3,(H,32,33).
What are the key properties of ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate has a molecular weight of 555.90 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate is sourced from PubChem (CID 122551298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).