[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate

C24H30N2O2 — CID 11891365

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/t17-,18-,22-,24+/m0/s1
InChIKeyLDLALKASHAUVJX-LOUMEOBWSA-N
MW378.52 g/mol
LogP4.91
Rot. Bonds7

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate (PubChem CID 11891365) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
PubChem CID11891365
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/t17-,18-,22-,24+/m0/s1
InChIKeyLDLALKASHAUVJX-LOUMEOBWSA-N
XLogP4.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate (CID 11891365) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The InChIKey is LDLALKASHAUVJX-LOUMEOBWSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/t17-,18-,22-,24+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate has a molecular weight of 378.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate is sourced from PubChem (CID 11891365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).