N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide

C44H57N9O5 — CID 167441683

IUPACN-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide
SMILESO=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCc4cccc(C(=O)NC5CCC(=O)NC5=O)c4)CC3)nn2)CC1
InChIInChI=1S/C44H57N9O5/c54-40(18-14-35-12-8-22-45-32-35)46-23-5-4-9-33-20-25-53(26-21-33)44(58)38-15-17-39(50-49-38)52-29-27-51(28-30-52)24-6-2-1-3-10-34-11-7-13-36(31-34)42(56)47-37-16-19-41(55)48-43(37)57/h7-8,11-15,17-18,22,31-33,37H,1-6,9-10,16,19-21,23-30H2,(H,46,54)(H,47,56)(H,48,55,57)/b18-14+
InChIKeyKQKOLKOKCYSRLL-NBVRZTHBSA-N
MW792.00 g/mol
LogP4.18
Rot. Bonds18

About N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide

N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide (PubChem CID 167441683) has the molecular formula C44H57N9O5 and a molecular weight of 792.00 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide
PubChem CID167441683
Molecular FormulaC44H57N9O5
Molecular Weight792.00 g/mol
Exact Mass791.45
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide
SMILESO=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCc4cccc(C(=O)NC5CCC(=O)NC5=O)c4)CC3)nn2)CC1
InChIInChI=1S/C44H57N9O5/c54-40(18-14-35-12-8-22-45-32-35)46-23-5-4-9-33-20-25-53(26-21-33)44(58)38-15-17-39(50-49-38)52-29-27-51(28-30-52)24-6-2-1-3-10-34-11-7-13-36(31-34)42(56)47-37-16-19-41(55)48-43(37)57/h7-8,11-15,17-18,22,31-33,37H,1-6,9-10,16,19-21,23-30H2,(H,46,54)(H,47,56)(H,48,55,57)/b18-14+
InChIKeyKQKOLKOKCYSRLL-NBVRZTHBSA-N
XLogP4.18
TPSA169.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.00
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide (CID 167441683) is N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCc4cccc(C(=O)NC5CCC(=O)NC5=O)c4)CC3)nn2)CC1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide?
The InChIKey is KQKOLKOKCYSRLL-NBVRZTHBSA-N. The full InChI is InChI=1S/C44H57N9O5/c54-40(18-14-35-12-8-22-45-32-35)46-23-5-4-9-33-20-25-53(26-21-33)44(58)38-15-17-39(50-49-38)52-29-27-51(28-30-52)24-6-2-1-3-10-34-11-7-13-36(31-34)42(56)47-37-16-19-41(55)48-43(37)57/h7-8,11-15,17-18,22,31-33,37H,1-6,9-10,16,19-21,23-30H2,(H,46,54)(H,47,56)(H,48,55,57)/b18-14+.
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide?
N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide has a molecular weight of 792.00 g/mol, XLogP of 4.18, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-3-[6-[4-[6-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]pyridazin-3-yl]piperazin-1-yl]hexyl]benzamide is sourced from PubChem (CID 167441683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).