methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate

C33H48N2O4 — CID 67311670

IUPACmethyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC1CCN(C(=O)/C=C/C(=O)OC)CC1
InChIInChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(36)34-29-30-25-27-35(28-26-30)32(37)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,30H,3,6,9,12,15,18,21-22,25-29H2,1-2H3,(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyACSNLYQHKWVCMP-CKDYJQHLSA-N
MW536.76 g/mol
LogP6.55
Rot. Bonds18

About methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 67311670) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate
PubChem CID67311670
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Namemethyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC1CCN(C(=O)/C=C/C(=O)OC)CC1
InChIInChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(36)34-29-30-25-27-35(28-26-30)32(37)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,30H,3,6,9,12,15,18,21-22,25-29H2,1-2H3,(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyACSNLYQHKWVCMP-CKDYJQHLSA-N
XLogP6.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate (CID 67311670) is methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-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)NCC1CCN(C(=O)/C=C/C(=O)OC)CC1.
What is the InChIKey of methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is ACSNLYQHKWVCMP-CKDYJQHLSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(36)34-29-30-25-27-35(28-26-30)32(37)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,30H,3,6,9,12,15,18,21-22,25-29H2,1-2H3,(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+.
What are the key properties of methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate?
methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 536.76 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 67311670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).