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

C22H28N4O2 — CID 18540413

IUPAC4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1
InChIInChI=1S/C22H28N4O2/c23-14-19-4-6-20(7-5-19)27-13-3-10-25-15-21-17-26(18-22(16-25)28-21)12-11-24-8-1-2-9-24/h1-2,4-9,21-22H,3,10-13,15-18H2
InChIKeyNKBKQXVTZGHPAU-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.21
Rot. Bonds8

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

4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile (PubChem CID 18540413) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile
PubChem CID18540413
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1
InChIInChI=1S/C22H28N4O2/c23-14-19-4-6-20(7-5-19)27-13-3-10-25-15-21-17-26(18-22(16-25)28-21)12-11-24-8-1-2-9-24/h1-2,4-9,21-22H,3,10-13,15-18H2
InChIKeyNKBKQXVTZGHPAU-UHFFFAOYSA-N
XLogP2.21
TPSA53.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
CID 10636646
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CID 10636647
2-(3-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)-1H-pyrrol-1-yl)benzonitrile
CID 11617668
4-(2,4-diethyl-1-(2-methoxyethyl)-1H-pyrrol-3-yloxy)benzonitrile
CID 46889766
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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
3-[(4-Methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyridine
CID 16124746
(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458467
4-(3-Pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 118742841
4-[3-(4-Pyrrol-1-ylphenoxy)propoxy]benzonitrile
CID 122177778
(2S)-4-[(4-methoxyphenyl)methyl]-2-(pyridin-2-yloxymethyl)morpholine
CID 127027239

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile (CID 18540413) is 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CC3CN(CCn4cccc4)CC(C2)O3)cc1.
What is the InChIKey of 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile?
The InChIKey is NKBKQXVTZGHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c23-14-19-4-6-20(7-5-19)27-13-3-10-25-15-21-17-26(18-22(16-25)28-21)12-11-24-8-1-2-9-24/h1-2,4-9,21-22H,3,10-13,15-18H2.
What are the key properties of 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile?
4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile has a molecular weight of 380.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(2-pyrrol-1-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propoxy]benzonitrile is sourced from PubChem (CID 18540413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).