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

C27H29N3O2 — CID 137153554

IUPAC2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
SMILESC=CC1CC2CCN1[C@H](C(/N=C/c1ccccc1O)c1ccnc3ccc(OC)cc13)C2
InChIInChI=1S/C27H29N3O2/c1-3-20-14-18-11-13-30(20)25(15-18)27(29-17-19-6-4-5-7-26(19)31)22-10-12-28-24-9-8-21(32-2)16-23(22)24/h3-10,12,16-18,20,25,27,31H,1,11,13-15H2,2H3/b29-17+/t18?,20?,25-,27?/m0/s1
InChIKeyKTJRZCCFMGZTIZ-GBOZSPSRSA-N
MW427.55 g/mol
LogP5.15
Rot. Bonds6

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

2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol (PubChem CID 137153554) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
PubChem CID137153554
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol
SMILESC=CC1CC2CCN1[C@H](C(/N=C/c1ccccc1O)c1ccnc3ccc(OC)cc13)C2
InChIInChI=1S/C27H29N3O2/c1-3-20-14-18-11-13-30(20)25(15-18)27(29-17-19-6-4-5-7-26(19)31)22-10-12-28-24-9-8-21(32-2)16-23(22)24/h3-10,12,16-18,20,25,27,31H,1,11,13-15H2,2H3/b29-17+/t18?,20?,25-,27?/m0/s1
InChIKeyKTJRZCCFMGZTIZ-GBOZSPSRSA-N
XLogP5.15
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 ≤ 55.15
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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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Quinine Sulfate
CID 16051948
Hydroquinidine
CID 91503
Quinidine sulfate anhydrous
CID 441326
Quinine Hydrochloride
CID 91558
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Quinine Bisulfate
CID 11949689
Hydroquinidine hydrochloride
CID 16211709
Quinine sulfate dihydrate
CID 16211610
Quinine Ethylcarbonate
CID 6975516

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The IUPAC name of 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol (CID 137153554) is 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The canonical SMILES for 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol is C=CC1CC2CCN1[C@H](C(/N=C/c1ccccc1O)c1ccnc3ccc(OC)cc13)C2.
What is the InChIKey of 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
The InChIKey is KTJRZCCFMGZTIZ-GBOZSPSRSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-20-14-18-11-13-30(20)25(15-18)27(29-17-19-6-4-5-7-26(19)31)22-10-12-28-24-9-8-21(32-2)16-23(22)24/h3-10,12,16-18,20,25,27,31H,1,11,13-15H2,2H3/b29-17+/t18?,20?,25-,27?/m0/s1.
What are the key properties of 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol?
2-[[[(2S)-6-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 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-6-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]iminomethyl]phenol is sourced from PubChem (CID 137153554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).