3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C47H39F6N4O3+ — CID 162397251

IUPAC3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESC=C[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C47H38F6N4O3/c1-3-26-24-57(25-38-34-10-6-4-8-28(34)18-29-9-5-7-11-35(29)38)17-15-27(26)19-40(57)41(36-14-16-54-39-13-12-33(60-2)23-37(36)39)56-43-42(44(58)45(43)59)55-32-21-30(46(48,49)50)20-31(22-32)47(51,52)53/h3-14,16,18,20-23,26-27,40-41H,1,15,17,19,24-25H2,2H3,(H-,55,56,58,59)/p+1/t26-,27-,40+,41-,57-/m0/s1
InChIKeyCNNPVDPNPKZREM-BOFKOWOSSA-O
MW821.84 g/mol
LogP10.69
Rot. Bonds10

About 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 162397251) has the molecular formula C47H39F6N4O3+ and a molecular weight of 821.84 g/mol. Its IUPAC name is 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID162397251
Molecular FormulaC47H39F6N4O3+
Molecular Weight821.84 g/mol
Exact Mass821.29
IUPAC Name3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESC=C[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C47H38F6N4O3/c1-3-26-24-57(25-38-34-10-6-4-8-28(34)18-29-9-5-7-11-35(29)38)17-15-27(26)19-40(57)41(36-14-16-54-39-13-12-33(60-2)23-37(36)39)56-43-42(44(58)45(43)59)55-32-21-30(46(48,49)50)20-31(22-32)47(51,52)53/h3-14,16,18,20-23,26-27,40-41H,1,15,17,19,24-25H2,2H3,(H-,55,56,58,59)/p+1/t26-,27-,40+,41-,57-/m0/s1
InChIKeyCNNPVDPNPKZREM-BOFKOWOSSA-O
XLogP10.69
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.84
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
CID 11169326
1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
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1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
CID 11635694
1-[(R)-(6-Methoxy-4-quinolinyl)(5-vinylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
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18-[[[(R)-[5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl](6-methoxyquinoline-4-yl)methyl]amino](thiocarbonyl)amino]abieta-8,11,13-triene
CID 57411862
3-[[(S)-(5-Ethenylquinuclidine-2-yl)(6-methoxy-4-quinolinyl)methyl]amino]-4-[3,5-bis(trifluoromethyl)phenylamino]-3-cyclobutene-1,2-dione
CID 89497573
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(8alpha,9S)-6'-Methoxycinchonan-9-yl]aMino]-3-Cyclobutene-1,2-dione
CID 50918013
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(8alpha,9S)-10,11-dihydro-6/'-Methoxycinchonan-9-yl]aMino]
CID 57327662
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 118717333
3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 127046498
3-[3,5-Di(trifluoromethyl)benzylamino]-4-[[(S)-(6-methoxy-4-quinolinyl)(8-vinyl-1-azabicyclo[2.2.2]octane-2-yl)methyl]amino]-3-cyclobutene-1,2-dione
CID 127046499

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 162397251) is 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is C=C[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is CNNPVDPNPKZREM-BOFKOWOSSA-O. The full InChI is InChI=1S/C47H38F6N4O3/c1-3-26-24-57(25-38-34-10-6-4-8-28(34)18-29-9-5-7-11-35(29)38)17-15-27(26)19-40(57)41(36-14-16-54-39-13-12-33(60-2)23-37(36)39)56-43-42(44(58)45(43)59)55-32-21-30(46(48,49)50)20-31(22-32)47(51,52)53/h3-14,16,18,20-23,26-27,40-41H,1,15,17,19,24-25H2,2H3,(H-,55,56,58,59)/p+1/t26-,27-,40+,41-,57-/m0/s1.
What are the key properties of 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 821.84 g/mol, XLogP of 10.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162397251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).