4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile

C21H26N4O2 — CID 18540376

IUPAC4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1
InChIInChI=1S/C21H26N4O2/c22-13-18-3-5-19(6-4-18)26-12-11-25-16-20-14-24(15-21(17-25)27-20)10-9-23-7-1-2-8-23/h1-8,20-21H,9-12,14-17H2
InChIKeyPPQQRFHTPHFIJT-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.82
Rot. Bonds7

About 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile

4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile (PubChem CID 18540376) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
PubChem CID18540376
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1
InChIInChI=1S/C21H26N4O2/c22-13-18-3-5-19(6-4-18)26-12-11-25-16-20-14-24(15-21(17-25)27-20)10-9-23-7-1-2-8-23/h1-8,20-21H,9-12,14-17H2
InChIKeyPPQQRFHTPHFIJT-UHFFFAOYSA-N
XLogP1.82
TPSA53.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Pyridin-3-yloxy)benzonitrile
CID 43137984
4-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
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3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
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4-[6-[2-Oxo-3-(4-pyridyl)imidazolidin-1-yl]hexoxy]benzonitrile
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(2S)-4-[(4-methoxyphenyl)methyl]-2-(pyridin-3-yloxymethyl)morpholine
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1-[2-Phenyl-2-(2-pyridinyloxy)ethyl]piperidine
CID 222747
1-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]pyridin-1-ium iodide
CID 168277796
2-Phenyl-2-propan-2-yl-5-[4-(2-pyridin-2-yloxyethyl)piperazin-1-yl]pentanenitrile
CID 17967269
2-(4-Methylphenoxy)-1-{4-[2-(pyridin-4-YL)ethyl]piperazin-1-YL}ethan-1-one
CID 16015982
3-[(4-Methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyridine
CID 16124746
4-[2-(4-Pyrrol-1-ylphenoxy)ethoxy]benzonitrile
CID 122177701

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile (CID 18540376) is 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1.
What is the InChIKey of 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The InChIKey is PPQQRFHTPHFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-13-18-3-5-19(6-4-18)26-12-11-25-16-20-14-24(15-21(17-25)27-20)10-9-23-7-1-2-8-23/h1-8,20-21H,9-12,14-17H2.
What are the key properties of 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile has a molecular weight of 366.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile is sourced from PubChem (CID 18540376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).