4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile

C27H33N3O2 — CID 86264513

IUPAC4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N3O2/c28-19-23-10-8-22(9-11-23)12-13-27(31)29-17-14-25(15-18-29)30-16-4-7-26(30)21-32-20-24-5-2-1-3-6-24/h1-3,5-6,8-11,25-26H,4,7,12-18,20-21H2
InChIKeySNLKJVKTGAOMAV-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.16
Rot. Bonds8

About 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile

4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile (PubChem CID 86264513) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
PubChem CID86264513
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N3O2/c28-19-23-10-8-22(9-11-23)12-13-27(31)29-17-14-25(15-18-29)30-16-4-7-26(30)21-32-20-24-5-2-1-3-6-24/h1-3,5-6,8-11,25-26H,4,7,12-18,20-21H2
InChIKeySNLKJVKTGAOMAV-UHFFFAOYSA-N
XLogP4.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
CID 99983910
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
CID 99983899
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 100704635
2-(3-methylphenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 86264501
2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 99983850
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
2-indol-1-yl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 91624703
(5-methylpyrazin-2-yl)-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 99984013
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 91624699
[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 99983988

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile?
The IUPAC name of 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile (CID 86264513) is 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile?
The InChIKey is SNLKJVKTGAOMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c28-19-23-10-8-22(9-11-23)12-13-27(31)29-17-14-25(15-18-29)30-16-4-7-26(30)21-32-20-24-5-2-1-3-6-24/h1-3,5-6,8-11,25-26H,4,7,12-18,20-21H2.
What are the key properties of 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile?
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile has a molecular weight of 431.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 86264513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).