[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C19H27N5O2 — CID 89494625

IUPAC[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C19H27N5O2/c1-15(2)22-9-11-24(12-10-22)19(25)26-17-4-7-23(8-5-17)18-13-16(14-20)3-6-21-18/h3,6,13,15,17H,4-5,7-12H2,1-2H3
InChIKeyAPISKTFLJZRFMB-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.08
Rot. Bonds3

About [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89494625) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89494625
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C19H27N5O2/c1-15(2)22-9-11-24(12-10-22)19(25)26-17-4-7-23(8-5-17)18-13-16(14-20)3-6-21-18/h3,6,13,15,17H,4-5,7-12H2,1-2H3
InChIKeyAPISKTFLJZRFMB-UHFFFAOYSA-N
XLogP2.08
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89494625) is [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3cc(C#N)ccn3)CC2)CC1.
What is the InChIKey of [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is APISKTFLJZRFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15(2)22-9-11-24(12-10-22)19(25)26-17-4-7-23(8-5-17)18-13-16(14-20)3-6-21-18/h3,6,13,15,17H,4-5,7-12H2,1-2H3.
What are the key properties of [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89494625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).