4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline

C30H32F3N2O2+ — CID 134832642

IUPAC4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
SMILESC=CCO[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1CC2CC[N+]1(Cc1cc(F)c(F)c(F)c1)CC2C=C
InChIInChI=1S/C30H32F3N2O2/c1-4-12-37-30(23-8-10-34-27-7-6-22(36-3)16-24(23)27)28-15-21-9-11-35(28,18-20(21)5-2)17-19-13-25(31)29(33)26(32)14-19/h4-8,10,13-14,16,20-21,28,30H,1-2,9,11-12,15,17-18H2,3H3/q+1/t20?,21?,28-,30+,35?/m1/s1
InChIKeyQYBWOYLEMNBJMQ-FMCXVHSOSA-N
MW509.59 g/mol
LogP6.52
Rot. Bonds9

About 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline

4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline (PubChem CID 134832642) has the molecular formula C30H32F3N2O2+ and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
PubChem CID134832642
Molecular FormulaC30H32F3N2O2+
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
SMILESC=CCO[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1CC2CC[N+]1(Cc1cc(F)c(F)c(F)c1)CC2C=C
InChIInChI=1S/C30H32F3N2O2/c1-4-12-37-30(23-8-10-34-27-7-6-22(36-3)16-24(23)27)28-15-21-9-11-35(28,18-20(21)5-2)17-19-13-25(31)29(33)26(32)14-19/h4-8,10,13-14,16,20-21,28,30H,1-2,9,11-12,15,17-18H2,3H3/q+1/t20?,21?,28-,30+,35?/m1/s1
InChIKeyQYBWOYLEMNBJMQ-FMCXVHSOSA-N
XLogP6.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline (CID 134832642) is 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline is C=CCO[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1CC2CC[N+]1(Cc1cc(F)c(F)c(F)c1)CC2C=C.
What is the InChIKey of 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?
The InChIKey is QYBWOYLEMNBJMQ-FMCXVHSOSA-N. The full InChI is InChI=1S/C30H32F3N2O2/c1-4-12-37-30(23-8-10-34-27-7-6-22(36-3)16-24(23)27)28-15-21-9-11-35(28,18-20(21)5-2)17-19-13-25(31)29(33)26(32)14-19/h4-8,10,13-14,16,20-21,28,30H,1-2,9,11-12,15,17-18H2,3H3/q+1/t20?,21?,28-,30+,35?/m1/s1.
What are the key properties of 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?
4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline has a molecular weight of 509.59 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 134832642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).