(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid

C34H38N4O5 — CID 14301799

IUPAC(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid
SMILESO=C(/C=C/C=C/c1cccnc1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H34N4O.C4H4O4/c35-29(17-8-7-11-26-12-9-18-31-25-26)32-19-10-20-33-21-23-34(24-22-33)30(27-13-3-1-4-14-27)28-15-5-2-6-16-28;5-3(6)1-2-4(7)8/h1-9,11-18,25,30H,10,19-24H2,(H,32,35);1-2H,(H,5,6)(H,7,8)/b11-7+,17-8+;2-1+
InChIKeyWWSCZBPFKKFYMC-GNFFRFRWSA-N
MW582.70 g/mol
LogP4.28
Rot. Bonds12

About (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid

(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid (PubChem CID 14301799) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid
PubChem CID14301799
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid
SMILESO=C(/C=C/C=C/c1cccnc1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H34N4O.C4H4O4/c35-29(17-8-7-11-26-12-9-18-31-25-26)32-19-10-20-33-21-23-34(24-22-33)30(27-13-3-1-4-14-27)28-15-5-2-6-16-28;5-3(6)1-2-4(7)8/h1-9,11-18,25,30H,10,19-24H2,(H,32,35);1-2H,(H,5,6)(H,7,8)/b11-7+,17-8+;2-1+
InChIKeyWWSCZBPFKKFYMC-GNFFRFRWSA-N
XLogP4.28
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid?
The IUPAC name of (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid (CID 14301799) is (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid is O=C(/C=C/C=C/c1cccnc1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid?
The InChIKey is WWSCZBPFKKFYMC-GNFFRFRWSA-N. The full InChI is InChI=1S/C30H34N4O.C4H4O4/c35-29(17-8-7-11-26-12-9-18-31-25-26)32-19-10-20-33-21-23-34(24-22-33)30(27-13-3-1-4-14-27)28-15-5-2-6-16-28;5-3(6)1-2-4(7)8/h1-9,11-18,25,30H,10,19-24H2,(H,32,35);1-2H,(H,5,6)(H,7,8)/b11-7+,17-8+;2-1+.
What are the key properties of (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid?
(2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid has a molecular weight of 582.70 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-pyridin-3-ylpenta-2,4-dienamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 14301799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).