[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C19H30N4O3 — CID 89487738

IUPAC[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(CO)cn3)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-15(2)21-9-11-23(12-10-21)19(25)26-17-5-7-22(8-6-17)18-4-3-16(14-24)13-20-18/h3-4,13,15,17,24H,5-12,14H2,1-2H3
InChIKeyZYBLGXXKXXIKPM-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.71
Rot. Bonds4

About [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487738) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487738
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(CO)cn3)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-15(2)21-9-11-23(12-10-21)19(25)26-17-5-7-22(8-6-17)18-4-3-16(14-24)13-20-18/h3-4,13,15,17,24H,5-12,14H2,1-2H3
InChIKeyZYBLGXXKXXIKPM-UHFFFAOYSA-N
XLogP1.71
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487738) is [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(CO)cn3)CC2)CC1.
What is the InChIKey of [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is ZYBLGXXKXXIKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-15(2)21-9-11-23(12-10-21)19(25)26-17-5-7-22(8-6-17)18-4-3-16(14-24)13-20-18/h3-4,13,15,17,24H,5-12,14H2,1-2H3.
What are the key properties of [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).