2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C26H28ClN3O2 — CID 169022600

IUPAC2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C26H28ClN3O2/c27-25-15-23(8-5-20(25)16-28)32-24-13-21-6-7-22(14-24)30(21)26(31)19-3-1-17(2-4-19)18-9-11-29-12-10-18/h1-5,8,15,18,21-22,24,29H,6-7,9-14H2
InChIKeyNWXNIKIGCYBOPI-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.89
Rot. Bonds4

About 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 169022600) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID169022600
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C26H28ClN3O2/c27-25-15-23(8-5-20(25)16-28)32-24-13-21-6-7-22(14-24)30(21)26(31)19-3-1-17(2-4-19)18-9-11-29-12-10-18/h1-5,8,15,18,21-22,24,29H,6-7,9-14H2
InChIKeyNWXNIKIGCYBOPI-UHFFFAOYSA-N
XLogP4.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile with MolForge

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Related Compounds

4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
3-[[8-[4-[(3-chlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083765
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 162649496
3-[[(1S,5S)-8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352491
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
N-[(1R,3S)-3-(3-chloro-4-cyanophenoxy)cyclopentyl]-4-methylbenzamide
CID 170390702
2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 166847124
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 169022600) is 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C3CCNCC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is NWXNIKIGCYBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-25-15-23(8-5-20(25)16-28)32-24-13-21-6-7-22(14-24)30(21)26(31)19-3-1-17(2-4-19)18-9-11-29-12-10-18/h1-5,8,15,18,21-22,24,29H,6-7,9-14H2.
What are the key properties of 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 449.98 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 169022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).