[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

C20H30N4O3 — CID 89487811

IUPAC[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESO=C(OC1CCN(c2ccc(CO)nc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H30N4O3/c25-15-16-4-5-18(14-21-16)22-8-6-19(7-9-22)27-20(26)24-12-10-23(11-13-24)17-2-1-3-17/h4-5,14,17,19,25H,1-3,6-13,15H2
InChIKeyQJZBRZHFIJZDCP-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.85
Rot. Bonds4

About [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (PubChem CID 89487811) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
PubChem CID89487811
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESO=C(OC1CCN(c2ccc(CO)nc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H30N4O3/c25-15-16-4-5-18(14-21-16)22-8-6-19(7-9-22)27-20(26)24-12-10-23(11-13-24)17-2-1-3-17/h4-5,14,17,19,25H,1-3,6-13,15H2
InChIKeyQJZBRZHFIJZDCP-UHFFFAOYSA-N
XLogP1.85
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The IUPAC name of [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (CID 89487811) is [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The canonical SMILES for [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is O=C(OC1CCN(c2ccc(CO)nc2)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The InChIKey is QJZBRZHFIJZDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c25-15-16-4-5-18(14-21-16)22-8-6-19(7-9-22)27-20(26)24-12-10-23(11-13-24)17-2-1-3-17/h4-5,14,17,19,25H,1-3,6-13,15H2.
What are the key properties of [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
[1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is sourced from PubChem (CID 89487811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).