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

C27H27N5O4 — CID 139987481

IUPAC2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(CC(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1
InChIInChI=1S/C27H27N5O4/c28-15-19-1-9-24(10-2-19)36-14-13-31-22-7-8-23(31)17-30(16-22)18-25(33)29-20-3-5-21(6-4-20)32-26(34)11-12-27(32)35/h1-6,9-12,22-23H,7-8,13-14,16-18H2,(H,29,33)
InChIKeyJIFCPHFLPNDMRL-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.15
Rot. Bonds8

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

2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide (PubChem CID 139987481) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
PubChem CID139987481
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(CC(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1
InChIInChI=1S/C27H27N5O4/c28-15-19-1-9-24(10-2-19)36-14-13-31-22-7-8-23(31)17-30(16-22)18-25(33)29-20-3-5-21(6-4-20)32-26(34)11-12-27(32)35/h1-6,9-12,22-23H,7-8,13-14,16-18H2,(H,29,33)
InChIKeyJIFCPHFLPNDMRL-UHFFFAOYSA-N
XLogP2.15
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235585
N-(4-cyanophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106669426
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
CID 139987478
2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
N-(4-cyanophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 60642377
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(4-cyanophenyl)acetamide
CID 79927603
N-(4-cyanophenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533438
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 114961132
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
N-(4-cyanophenyl)-2-(3,4-dimethylpiperidin-1-yl)acetamide
CID 115873454
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
N-(4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 43246133

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide?
The IUPAC name of 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) is 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide is N#Cc1ccc(OCCN2C3CCC2CN(CC(=O)Nc2ccc(N4C(=O)C=CC4=O)cc2)C3)cc1.
What is the InChIKey of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide?
The InChIKey is JIFCPHFLPNDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c28-15-19-1-9-24(10-2-19)36-14-13-31-22-7-8-23(31)17-30(16-22)18-25(33)29-20-3-5-21(6-4-20)32-26(34)11-12-27(32)35/h1-6,9-12,22-23H,7-8,13-14,16-18H2,(H,29,33).
What are the key properties of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide?
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide has a molecular weight of 485.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide is sourced from PubChem (CID 139987481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).