ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate

C22H31N3O2 — CID 123661393

IUPACethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate
SMILESC=CC=C(C=C)c1cccc(N2CCN(CCCCC(=O)OCC)CC2)n1
InChIInChI=1S/C22H31N3O2/c1-4-10-19(5-2)20-11-9-12-21(23-20)25-17-15-24(16-18-25)14-8-7-13-22(26)27-6-3/h4-5,9-12H,1-2,6-8,13-18H2,3H3
InChIKeyCRHSTNUAYDGIRL-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.69
Rot. Bonds10

About ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate

ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate (PubChem CID 123661393) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate
PubChem CID123661393
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nameethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate
SMILESC=CC=C(C=C)c1cccc(N2CCN(CCCCC(=O)OCC)CC2)n1
InChIInChI=1S/C22H31N3O2/c1-4-10-19(5-2)20-11-9-12-21(23-20)25-17-15-24(16-18-25)14-8-7-13-22(26)27-6-3/h4-5,9-12H,1-2,6-8,13-18H2,3H3
InChIKeyCRHSTNUAYDGIRL-UHFFFAOYSA-N
XLogP3.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate (CID 123661393) is ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate is C=CC=C(C=C)c1cccc(N2CCN(CCCCC(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate?
The InChIKey is CRHSTNUAYDGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-10-19(5-2)20-11-9-12-21(23-20)25-17-15-24(16-18-25)14-8-7-13-22(26)27-6-3/h4-5,9-12H,1-2,6-8,13-18H2,3H3.
What are the key properties of ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate?
ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate has a molecular weight of 369.51 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(6-hexa-1,3,5-trien-3-yl-2-pyridinyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 123661393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).