methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate

C32H46N2O4 — CID 67310649

IUPACmethyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N(C(=O)/C=C/C(=O)OC)C1CCNCC1
InChIInChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)34(29-25-27-33-28-26-29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29,33H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyZGZKLBWDHHUAAA-CKDYJQHLSA-N
MW522.73 g/mol
LogP6.30
Rot. Bonds17

About methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate

methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate (PubChem CID 67310649) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
PubChem CID67310649
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Namemethyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N(C(=O)/C=C/C(=O)OC)C1CCNCC1
InChIInChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)34(29-25-27-33-28-26-29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29,33H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyZGZKLBWDHHUAAA-CKDYJQHLSA-N
XLogP6.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate
CID 165440340
methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate
CID 77264623
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279
methyl (E)-4-[(1R,4S)-5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate
CID 118322329
methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate
CID 67312131
methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate
CID 67311419
methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate
CID 67311486
methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
CID 71509013
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
methyl N-ethyl-N-piperidin-4-ylcarbamate;hydrochloride
CID 155407834
methyl (E)-4-[[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypentyl]amino]-4-oxobut-2-enoate
CID 87351263
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate (CID 67310649) is methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N(C(=O)/C=C/C(=O)OC)C1CCNCC1.
What is the InChIKey of methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate?
The InChIKey is ZGZKLBWDHHUAAA-CKDYJQHLSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)34(29-25-27-33-28-26-29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29,33H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+.
What are the key properties of methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate?
methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate has a molecular weight of 522.73 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 67310649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).