(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol

C29H31N5O2 — CID 155533873

IUPAC(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
SMILESC=CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cn(-c3ccccc3)nn2)nc2ccc(OC)cc12
InChIInChI=1S/C29H31N5O2/c1-3-7-20-17-33-13-12-19(20)14-28(33)29(35)24-16-26(30-25-11-10-22(36-2)15-23(24)25)27-18-34(32-31-27)21-8-5-4-6-9-21/h3-6,8-11,15-16,18-20,28-29,35H,1,7,12-14,17H2,2H3/t19?,20?,28?,29-/m1/s1
InChIKeyVJMMEWYYCYJAEE-FVRMGKARSA-N
MW481.60 g/mol
LogP4.81
Rot. Bonds7

About (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol

(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol (PubChem CID 155533873) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol.

Molecular Properties

Compound Name(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
PubChem CID155533873
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
SMILESC=CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cn(-c3ccccc3)nn2)nc2ccc(OC)cc12
InChIInChI=1S/C29H31N5O2/c1-3-7-20-17-33-13-12-19(20)14-28(33)29(35)24-16-26(30-25-11-10-22(36-2)15-23(24)25)27-18-34(32-31-27)21-8-5-4-6-9-21/h3-6,8-11,15-16,18-20,28-29,35H,1,7,12-14,17H2,2H3/t19?,20?,28?,29-/m1/s1
InChIKeyVJMMEWYYCYJAEE-FVRMGKARSA-N
XLogP4.81
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol with MolForge

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Related Compounds

Quinine
CID 3034034
Quinidine
CID 441074
Quinine Sulfate
CID 16051948
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
(-)-Dihydroquinine
CID 121515
Quinidine sulfate anhydrous
CID 441326
Quinine sulfate dihydrate
CID 16211610
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
Quinine Bisulfate
CID 11949689
Hydroquinidine hydrochloride
CID 16211709
Quinine hydrochloride dihydrate
CID 16211283

Frequently Asked Questions

What is the IUPAC name of (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol?
The IUPAC name of (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol (CID 155533873) is (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol.
What is the SMILES notation for (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol?
The canonical SMILES for (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol is C=CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cn(-c3ccccc3)nn2)nc2ccc(OC)cc12.
What is the InChIKey of (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol?
The InChIKey is VJMMEWYYCYJAEE-FVRMGKARSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-7-20-17-33-13-12-19(20)14-28(33)29(35)24-16-26(30-25-11-10-22(36-2)15-23(24)25)27-18-34(32-31-27)21-8-5-4-6-9-21/h3-6,8-11,15-16,18-20,28-29,35H,1,7,12-14,17H2,2H3/t19?,20?,28?,29-/m1/s1.
What are the key properties of (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol?
(R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol has a molecular weight of 481.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[6-methoxy-2-(1-phenyltriazol-4-yl)quinolin-4-yl]-(5-prop-2-enyl-1-azabicyclo[2.2.2]octan-2-yl)methanol is sourced from PubChem (CID 155533873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).