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

C30H27N3O3 — CID 57399914

IUPACN-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
SMILESN#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIInChI=1S/C30H27N3O3/c31-19-23-2-1-3-24(18-23)20-32-29(34)25-6-10-28(11-7-25)36-27-8-4-22(5-9-27)12-15-30(35)21-33-16-13-26(30)14-17-33/h1-11,18,26,35H,13-14,16-17,20-21H2,(H,32,34)/t30-/m0/s1
InChIKeyBJMJYODXDWMFDH-PMERELPUSA-N
MW477.56 g/mol
LogP4.09
Rot. Bonds5

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

N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide (PubChem CID 57399914) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
PubChem CID57399914
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
SMILESN#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIInChI=1S/C30H27N3O3/c31-19-23-2-1-3-24(18-23)20-32-29(34)25-6-10-28(11-7-25)36-27-8-4-22(5-9-27)12-15-30(35)21-33-16-13-26(30)14-17-33/h1-11,18,26,35H,13-14,16-17,20-21H2,(H,32,34)/t30-/m0/s1
InChIKeyBJMJYODXDWMFDH-PMERELPUSA-N
XLogP4.09
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.09
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

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
CID 57403420
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
N-[(3-cyanophenyl)methyl]-4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304064
N-[(3-cyanophenyl)methyl]-4-[2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304061
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide (CID 57399914) is N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide is N#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?
The InChIKey is BJMJYODXDWMFDH-PMERELPUSA-N. The full InChI is InChI=1S/C30H27N3O3/c31-19-23-2-1-3-24(18-23)20-32-29(34)25-6-10-28(11-7-25)36-27-8-4-22(5-9-27)12-15-30(35)21-33-16-13-26(30)14-17-33/h1-11,18,26,35H,13-14,16-17,20-21H2,(H,32,34)/t30-/m0/s1.
What are the key properties of N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide?
N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide has a molecular weight of 477.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide is sourced from PubChem (CID 57399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).