2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol

C27H29N3O2 — CID 136754046

IUPAC2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](/N=C/c1ccccc1O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29N3O2/c1-3-18-17-30-13-11-19(18)14-25(30)27(29-16-20-6-4-5-7-26(20)31)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15-16,18-19,25,27,31H,1,11,13-14,17H2,2H3/b29-16+/t18-,19-,25-,27-/m0/s1
InChIKeyBXKVKJVCOHIRIT-RIMFIUKFSA-N
MW427.55 g/mol
LogP5.01
Rot. Bonds6

About 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol

2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol (PubChem CID 136754046) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
PubChem CID136754046
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](/N=C/c1ccccc1O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29N3O2/c1-3-18-17-30-13-11-19(18)14-25(30)27(29-16-20-6-4-5-7-26(20)31)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15-16,18-19,25,27,31H,1,11,13-14,17H2,2H3/b29-16+/t18-,19-,25-,27-/m0/s1
InChIKeyBXKVKJVCOHIRIT-RIMFIUKFSA-N
XLogP5.01
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The IUPAC name of 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol (CID 136754046) is 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](/N=C/c1ccccc1O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The InChIKey is BXKVKJVCOHIRIT-RIMFIUKFSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-18-17-30-13-11-19(18)14-25(30)27(29-16-20-6-4-5-7-26(20)31)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15-16,18-19,25,27,31H,1,11,13-14,17H2,2H3/b29-16+/t18-,19-,25-,27-/m0/s1.
What are the key properties of 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol has a molecular weight of 427.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol is sourced from PubChem (CID 136754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).