1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate

C24H32N4O3 — CID 70130833

IUPAC1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate
SMILESO=C(Nc1cnc2ccccc2c1)OC1CN2CCC1CC2.OC1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2.C7H13NO/c21-17(22-16-11-20-7-5-12(16)6-8-20)19-14-9-13-3-1-2-4-15(13)18-10-14;9-7-5-8-3-1-6(7)2-4-8/h1-4,9-10,12,16H,5-8,11H2,(H,19,21);6-7,9H,1-5H2
InChIKeyRHCNNBXSKGFZMC-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.95
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate

1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate (PubChem CID 70130833) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate
PubChem CID70130833
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate
SMILESO=C(Nc1cnc2ccccc2c1)OC1CN2CCC1CC2.OC1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2.C7H13NO/c21-17(22-16-11-20-7-5-12(16)6-8-20)19-14-9-13-3-1-2-4-15(13)18-10-14;9-7-5-8-3-1-6(7)2-4-8/h1-4,9-10,12,16H,5-8,11H2,(H,19,21);6-7,9H,1-5H2
InChIKeyRHCNNBXSKGFZMC-UHFFFAOYSA-N
XLogP2.95
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate (CID 70130833) is 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate is O=C(Nc1cnc2ccccc2c1)OC1CN2CCC1CC2.OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate?
The InChIKey is RHCNNBXSKGFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C7H13NO/c21-17(22-16-11-20-7-5-12(16)6-8-20)19-14-9-13-3-1-2-4-15(13)18-10-14;9-7-5-8-3-1-6(7)2-4-8/h1-4,9-10,12,16H,5-8,11H2,(H,19,21);6-7,9H,1-5H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate?
1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate has a molecular weight of 424.55 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate is sourced from PubChem (CID 70130833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).