4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline

C28H32N2O3 — CID 134832006

IUPAC4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](c1ccccc1OCOC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H32N2O3/c1-4-19-17-30-14-12-20(19)15-26(30)28(23-7-5-6-8-27(23)33-18-31-2)22-11-13-29-25-10-9-21(32-3)16-24(22)25/h4-11,13,16,19-20,26,28H,1,12,14-15,17-18H2,2-3H3/t19?,20?,26-,28+/m0/s1
InChIKeyBUQGEJFSVANIPX-ATWIARSBSA-N
MW444.58 g/mol
LogP5.25
Rot. Bonds8

About 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline

4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline (PubChem CID 134832006) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline
PubChem CID134832006
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](c1ccccc1OCOC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H32N2O3/c1-4-19-17-30-14-12-20(19)15-26(30)28(23-7-5-6-8-27(23)33-18-31-2)22-11-13-29-25-10-9-21(32-3)16-24(22)25/h4-11,13,16,19-20,26,28H,1,12,14-15,17-18H2,2-3H3/t19?,20?,26-,28+/m0/s1
InChIKeyBUQGEJFSVANIPX-ATWIARSBSA-N
XLogP5.25
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 3034034
CID 3034034
CID 441074
CID 441074
CID 16051948
CID 16051948
CID 91503
CID 91503
CID 91558
CID 91558
CID 121515
CID 121515
CID 441326
CID 441326
CID 16211610
CID 16211610
CID 1065
CID 1065
CID 11949689
CID 11949689
CID 16211709
CID 16211709
CID 16211283
CID 16211283

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline?
The IUPAC name of 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline (CID 134832006) is 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline is C=CC1CN2CCC1C[C@H]2[C@@H](c1ccccc1OCOC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline?
The InChIKey is BUQGEJFSVANIPX-ATWIARSBSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-19-17-30-14-12-20(19)15-26(30)28(23-7-5-6-8-27(23)33-18-31-2)22-11-13-29-25-10-9-21(32-3)16-24(22)25/h4-11,13,16,19-20,26,28H,1,12,14-15,17-18H2,2-3H3/t19?,20?,26-,28+/m0/s1.
What are the key properties of 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline?
4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline has a molecular weight of 444.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(methoxymethoxy)phenyl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 134832006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).