propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate

C22H28N4O4 — CID 123940361

IUPACpropan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
SMILESCC(C)OC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28N4O4/c1-17(2)29-21(27)19(15-23)7-5-9-25-11-13-26(14-12-25)10-6-8-20(16-24)22(28)30-18(3)4/h5-10,17-18H,11-14H2,1-4H3
InChIKeyJBBVOYUNDRMUPE-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.43
Rot. Bonds8

About propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate

propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate (PubChem CID 123940361) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
PubChem CID123940361
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namepropan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
SMILESCC(C)OC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28N4O4/c1-17(2)29-21(27)19(15-23)7-5-9-25-11-13-26(14-12-25)10-6-8-20(16-24)22(28)30-18(3)4/h5-10,17-18H,11-14H2,1-4H3
InChIKeyJBBVOYUNDRMUPE-UHFFFAOYSA-N
XLogP2.43
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate with MolForge

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Related Compounds

octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
CID 146177819
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
CID 171376716
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
prop-2-enyl 2-cyanohexa-2,4-dienoate
CID 86166593
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(2Z,4E)-2-formyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 12621934
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate?
The IUPAC name of propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate (CID 123940361) is propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate.
What is the SMILES notation for propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate?
The canonical SMILES for propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate is CC(C)OC(=O)C(C#N)=CC=CN1CCN(C=CC=C(C#N)C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate?
The InChIKey is JBBVOYUNDRMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-17(2)29-21(27)19(15-23)7-5-9-25-11-13-26(14-12-25)10-6-8-20(16-24)22(28)30-18(3)4/h5-10,17-18H,11-14H2,1-4H3.
What are the key properties of propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate?
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate has a molecular weight of 412.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 123940361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).