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

C27H28N2O2 — CID 46231091

IUPAC[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@H]2C(OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O2/c1-3-19-17-29-15-13-21(19)16-25(29)26(31-27(30)20-10-8-18(2)9-11-20)23-12-14-28-24-7-5-4-6-22(23)24/h3-12,14,19,21,25-26H,1,13,15-17H2,2H3/t19-,21+,25-,26?/m0/s1
InChIKeyIJEDEOROYPBLGO-HDGIBXJZSA-N
MW412.53 g/mol
LogP5.34
Rot. Bonds5

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

[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate (PubChem CID 46231091) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
PubChem CID46231091
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@H]2C(OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O2/c1-3-19-17-29-15-13-21(19)16-25(29)26(31-27(30)20-10-8-18(2)9-11-20)23-12-14-28-24-7-5-4-6-22(23)24/h3-12,14,19,21,25-26H,1,13,15-17H2,2H3/t19-,21+,25-,26?/m0/s1
InChIKeyIJEDEOROYPBLGO-HDGIBXJZSA-N
XLogP5.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.34
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 [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate?
The IUPAC name of [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate (CID 46231091) is [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate.
What is the SMILES notation for [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate?
The canonical SMILES for [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate is C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12.
What is the InChIKey of [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate?
The InChIKey is IJEDEOROYPBLGO-HDGIBXJZSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-19-17-29-15-13-21(19)16-25(29)26(31-27(30)20-10-8-18(2)9-11-20)23-12-14-28-24-7-5-4-6-22(23)24/h3-12,14,19,21,25-26H,1,13,15-17H2,2H3/t19-,21+,25-,26?/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate?
[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate has a molecular weight of 412.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate is sourced from PubChem (CID 46231091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).