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

C21H32N4O4 — CID 89487897

IUPAC[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1
InChIInChI=1S/C21H32N4O4/c1-4-28-20(26)17-5-6-19(22-15-17)24-9-7-18(8-10-24)29-21(27)25-13-11-23(12-14-25)16(2)3/h5-6,15-16,18H,4,7-14H2,1-3H3
InChIKeyFQBIUOPNFOMLPU-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.39
Rot. Bonds5

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

[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487897) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487897
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1
InChIInChI=1S/C21H32N4O4/c1-4-28-20(26)17-5-6-19(22-15-17)24-9-7-18(8-10-24)29-21(27)25-13-11-23(12-14-25)16(2)3/h5-6,15-16,18H,4,7-14H2,1-3H3
InChIKeyFQBIUOPNFOMLPU-UHFFFAOYSA-N
XLogP2.39
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487897) is [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CCOC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1.
What is the InChIKey of [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is FQBIUOPNFOMLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-4-28-20(26)17-5-6-19(22-15-17)24-9-7-18(8-10-24)29-21(27)25-13-11-23(12-14-25)16(2)3/h5-6,15-16,18H,4,7-14H2,1-3H3.
What are the key properties of [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).