[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid

C20H22N4O2 — CID 141345364

IUPAC[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid
SMILESN#CCc1cccc(-c2cccc(N3CCC(CNC(=O)O)CC3)n2)c1
InChIInChI=1S/C20H22N4O2/c21-10-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)24-11-8-16(9-12-24)14-22-20(25)26/h1-6,13,16,22H,7-9,11-12,14H2,(H,25,26)
InChIKeyCHWZKIWFMZFPRZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds5

About [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid

[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid (PubChem CID 141345364) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid
PubChem CID141345364
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid
SMILESN#CCc1cccc(-c2cccc(N3CCC(CNC(=O)O)CC3)n2)c1
InChIInChI=1S/C20H22N4O2/c21-10-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)24-11-8-16(9-12-24)14-22-20(25)26/h1-6,13,16,22H,7-9,11-12,14H2,(H,25,26)
InChIKeyCHWZKIWFMZFPRZ-UHFFFAOYSA-N
XLogP3.30
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid (CID 141345364) is [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid is N#CCc1cccc(-c2cccc(N3CCC(CNC(=O)O)CC3)n2)c1.
What is the InChIKey of [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is CHWZKIWFMZFPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-10-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)24-11-8-16(9-12-24)14-22-20(25)26/h1-6,13,16,22H,7-9,11-12,14H2,(H,25,26).
What are the key properties of [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid?
[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 350.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 141345364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).