(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

C19H21ClN2O — CID 70691043

IUPAC(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C19H21ClN2O/c1-2-12-11-22-8-6-13(12)9-18(22)19(23)15-5-7-21-17-4-3-14(20)10-16(15)17/h2-5,7,10,12-13,18-19,23H,1,6,8-9,11H2/t12?,13?,18-,19+/m1/s1
InChIKeyAWZHJGVWKOVYJV-JGXKMEKASA-N
MW328.84 g/mol
LogP3.82
Rot. Bonds3

About (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 70691043) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID70691043
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C19H21ClN2O/c1-2-12-11-22-8-6-13(12)9-18(22)19(23)15-5-7-21-17-4-3-14(20)10-16(15)17/h2-5,7,10,12-13,18-19,23H,1,6,8-9,11H2/t12?,13?,18-,19+/m1/s1
InChIKeyAWZHJGVWKOVYJV-JGXKMEKASA-N
XLogP3.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 70691043) is (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(Cl)cc12.
What is the InChIKey of (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is AWZHJGVWKOVYJV-JGXKMEKASA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-2-12-11-22-8-6-13(12)9-18(22)19(23)15-5-7-21-17-4-3-14(20)10-16(15)17/h2-5,7,10,12-13,18-19,23H,1,6,8-9,11H2/t12?,13?,18-,19+/m1/s1.
What are the key properties of (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 328.84 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 70691043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).