[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid

C26H30BN3O2 — CID 177488529

IUPAC[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
SMILESC=CC1CN2CCC1CC2[C@@H](NCc1ccccc1B(O)O)c1ccnc2ccccc12
InChIInChI=1S/C26H30BN3O2/c1-2-18-17-30-14-12-19(18)15-25(30)26(22-11-13-28-24-10-6-4-8-21(22)24)29-16-20-7-3-5-9-23(20)27(31)32/h2-11,13,18-19,25-26,29,31-32H,1,12,14-17H2/t18?,19?,25?,26-/m0/s1
InChIKeySOPDRZYNGJWGPH-PTYYLFHFSA-N
MW427.36 g/mol
LogP2.64
Rot. Bonds7

About [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid

[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid (PubChem CID 177488529) has the molecular formula C26H30BN3O2 and a molecular weight of 427.36 g/mol. Its IUPAC name is [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
PubChem CID177488529
Molecular FormulaC26H30BN3O2
Molecular Weight427.36 g/mol
Exact Mass427.24
IUPAC Name[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
SMILESC=CC1CN2CCC1CC2[C@@H](NCc1ccccc1B(O)O)c1ccnc2ccccc12
InChIInChI=1S/C26H30BN3O2/c1-2-18-17-30-14-12-19(18)15-25(30)26(22-11-13-28-24-10-6-4-8-21(22)24)29-16-20-7-3-5-9-23(20)27(31)32/h2-11,13,18-19,25-26,29,31-32H,1,12,14-17H2/t18?,19?,25?,26-/m0/s1
InChIKeySOPDRZYNGJWGPH-PTYYLFHFSA-N
XLogP2.64
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 53391468
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
CID 177479575

Frequently Asked Questions

What is the IUPAC name of [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid (CID 177488529) is [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid is C=CC1CN2CCC1CC2[C@@H](NCc1ccccc1B(O)O)c1ccnc2ccccc12.
What is the InChIKey of [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid?
The InChIKey is SOPDRZYNGJWGPH-PTYYLFHFSA-N. The full InChI is InChI=1S/C26H30BN3O2/c1-2-18-17-30-14-12-19(18)15-25(30)26(22-11-13-28-24-10-6-4-8-21(22)24)29-16-20-7-3-5-9-23(20)27(31)32/h2-11,13,18-19,25-26,29,31-32H,1,12,14-17H2/t18?,19?,25?,26-/m0/s1.
What are the key properties of [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid?
[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 427.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 177488529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).