3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one

C22H34N4O3 — CID 75474285

IUPAC3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
SMILESCCOc1ccc(CN2CCN(C3CCCN(C4CCOCC4)C3=O)CC2)nc1
InChIInChI=1S/C22H34N4O3/c1-2-29-20-6-5-18(23-16-20)17-24-10-12-25(13-11-24)21-4-3-9-26(22(21)27)19-7-14-28-15-8-19/h5-6,16,19,21H,2-4,7-15,17H2,1H3
InChIKeyRWZPKHCMYOUEHG-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.77
Rot. Bonds6

About 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one

3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one (PubChem CID 75474285) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
PubChem CID75474285
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
SMILESCCOc1ccc(CN2CCN(C3CCCN(C4CCOCC4)C3=O)CC2)nc1
InChIInChI=1S/C22H34N4O3/c1-2-29-20-6-5-18(23-16-20)17-24-10-12-25(13-11-24)21-4-3-9-26(22(21)27)19-7-14-28-15-8-19/h5-6,16,19,21H,2-4,7-15,17H2,1H3
InChIKeyRWZPKHCMYOUEHG-UHFFFAOYSA-N
XLogP1.77
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The IUPAC name of 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one (CID 75474285) is 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The canonical SMILES for 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one is CCOc1ccc(CN2CCN(C3CCCN(C4CCOCC4)C3=O)CC2)nc1.
What is the InChIKey of 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The InChIKey is RWZPKHCMYOUEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-29-20-6-5-18(23-16-20)17-24-10-12-25(13-11-24)21-4-3-9-26(22(21)27)19-7-14-28-15-8-19/h5-6,16,19,21H,2-4,7-15,17H2,1H3.
What are the key properties of 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one has a molecular weight of 402.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one is sourced from PubChem (CID 75474285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).