4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide

C28H27N3O3 — CID 53245646

IUPAC4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1
InChIKeyFEOIBPWKGPFSTB-NDEPHWFRSA-N
MW453.54 g/mol
LogP3.61
Rot. Bonds5

About 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide

4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 53245646) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID53245646
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1
InChIKeyFEOIBPWKGPFSTB-NDEPHWFRSA-N
XLogP3.61
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
4-phenoxy-N-(pyridin-4-ylmethyl)benzamide
CID 2568387
(6-(4-((Phenethylamino)methyl)phenoxy)pyridin-3-yl)(piperidin-1-yl)methanone
CID 44434943
4-((4-(Aminomethyl)pyridin-2-yl)oxy)-N-phenylbenzamide hydrochloride
CID 122516246
4-((4-(Aminomethyl)pyridin-2-yl)oxy)-N-(2-methoxyethyl)benzamide hydrochloride
CID 122516346
(4-Methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3233638
4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzenecarboxamide
CID 4358655
4-[1-(4-Ethoxybenzoyl)piperidin-4-yl]pyridine
CID 16033080
4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-(2-pyridin-4-ylethyl)benzamide
CID 16192278
4-(4-Fluorophenoxy)-N-(4-pyridinylmethyl)benzamide
CID 24517908
4-{[1-(4-ethynylbenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide
CID 24791467
1-[1-(4-{[1-(2-Pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-4-piperidinyl]-1-propanol
CID 24816727

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide (CID 53245646) is 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is FEOIBPWKGPFSTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1.
What are the key properties of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide?
4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 453.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 53245646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).