8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C26H25N5O4 — CID 22235585

IUPAC8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(C(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1
InChIInChI=1S/C26H25N5O4/c27-15-18-1-9-23(10-2-18)35-14-13-30-21-7-8-22(30)17-29(16-21)26(34)28-19-3-5-20(6-4-19)31-24(32)11-12-25(31)33/h1-6,9-12,21-22H,7-8,13-14,16-17H2,(H,28,34)
InChIKeyWRVUQYFZIUVSCZ-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.75
Rot. Bonds6

About 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 22235585) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID22235585
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(C(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1
InChIInChI=1S/C26H25N5O4/c27-15-18-1-9-23(10-2-18)35-14-13-30-21-7-8-22(30)17-29(16-21)26(34)28-19-3-5-20(6-4-19)31-24(32)11-12-25(31)33/h1-6,9-12,21-22H,7-8,13-14,16-17H2,(H,28,34)
InChIKeyWRVUQYFZIUVSCZ-UHFFFAOYSA-N
XLogP2.75
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 139987481
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235336
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
CID 63763441
8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235599
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
CID 139987478
N-(4-cyanophenyl)-1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185477

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 22235585) is 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is N#Cc1ccc(OCCN2C3CCC2CN(C(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1.
What is the InChIKey of 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is WRVUQYFZIUVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c27-15-18-1-9-23(10-2-18)35-14-13-30-21-7-8-22(30)17-29(16-21)26(34)28-19-3-5-20(6-4-19)31-24(32)11-12-25(31)33/h1-6,9-12,21-22H,7-8,13-14,16-17H2,(H,28,34).
What are the key properties of 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 22235585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).