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

C21H34N4O3 — CID 89487615

IUPAC[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(C)(C)O)cn3)CC2)CC1
InChIInChI=1S/C21H34N4O3/c1-16(2)23-11-13-25(14-12-23)20(26)28-18-7-9-24(10-8-18)19-6-5-17(15-22-19)21(3,4)27/h5-6,15-16,18,27H,7-14H2,1-4H3
InChIKeySBJNCTHMBFMWES-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.44
Rot. Bonds4

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

[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487615) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487615
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(C)(C)O)cn3)CC2)CC1
InChIInChI=1S/C21H34N4O3/c1-16(2)23-11-13-25(14-12-23)20(26)28-18-7-9-24(10-8-18)19-6-5-17(15-22-19)21(3,4)27/h5-6,15-16,18,27H,7-14H2,1-4H3
InChIKeySBJNCTHMBFMWES-UHFFFAOYSA-N
XLogP2.44
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487615) is [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(C)(C)O)cn3)CC2)CC1.
What is the InChIKey of [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is SBJNCTHMBFMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16(2)23-11-13-25(14-12-23)20(26)28-18-7-9-24(10-8-18)19-6-5-17(15-22-19)21(3,4)27/h5-6,15-16,18,27H,7-14H2,1-4H3.
What are the key properties of [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).