N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C41H56N4O4 — CID 67092953

IUPACN-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)N1CCNCC1
InChIInChI=1S/C41H56N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39(47)43-33-36(45-30-28-42-29-31-45)34-44-40(48)37-32-38(46)41(2,49-37)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,36,42H,3,6,9,12,15,18,24,27-31,33-34H2,1-2H3,(H,43,47)(H,44,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyRIPFVZBHPWGXTN-JDPCYWKWSA-N
MW668.92 g/mol
LogP6.37
Rot. Bonds21

About N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092953) has the molecular formula C41H56N4O4 and a molecular weight of 668.92 g/mol. Its IUPAC name is N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092953
Molecular FormulaC41H56N4O4
Molecular Weight668.92 g/mol
Exact Mass668.43
IUPAC NameN-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)N1CCNCC1
InChIInChI=1S/C41H56N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39(47)43-33-36(45-30-28-42-29-31-45)34-44-40(48)37-32-38(46)41(2,49-37)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,36,42H,3,6,9,12,15,18,24,27-31,33-34H2,1-2H3,(H,43,47)(H,44,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyRIPFVZBHPWGXTN-JDPCYWKWSA-N
XLogP6.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092953) is N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)N1CCNCC1.
What is the InChIKey of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is RIPFVZBHPWGXTN-JDPCYWKWSA-N. The full InChI is InChI=1S/C41H56N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39(47)43-33-36(45-30-28-42-29-31-45)34-44-40(48)37-32-38(46)41(2,49-37)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,36,42H,3,6,9,12,15,18,24,27-31,33-34H2,1-2H3,(H,43,47)(H,44,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 668.92 g/mol, XLogP of 6.37, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).