N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C36H36Br2N4O4 — CID 156597761

IUPACN-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1ccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C36H36Br2N4O4/c37-29(31(35(45)41-21-9-3-10-22-41)39-33(43)27-13-5-1-6-14-27)25-17-19-26(20-18-25)30(38)32(36(46)42-23-11-4-12-24-42)40-34(44)28-15-7-2-8-16-28/h1-2,5-8,13-20H,3-4,9-12,21-24H2,(H,39,43)(H,40,44)/b31-29-,32-30-
InChIKeyNUKSWHHCXFJLMQ-SZDCHMHBSA-N
MW748.52 g/mol
LogP6.70
Rot. Bonds8

About N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 156597761) has the molecular formula C36H36Br2N4O4 and a molecular weight of 748.52 g/mol. Its IUPAC name is N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID156597761
Molecular FormulaC36H36Br2N4O4
Molecular Weight748.52 g/mol
Exact Mass746.11
IUPAC NameN-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1ccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C36H36Br2N4O4/c37-29(31(35(45)41-21-9-3-10-22-41)39-33(43)27-13-5-1-6-14-27)25-17-19-26(20-18-25)30(38)32(36(46)42-23-11-4-12-24-42)40-34(44)28-15-7-2-8-16-28/h1-2,5-8,13-20H,3-4,9-12,21-24H2,(H,39,43)(H,40,44)/b31-29-,32-30-
InChIKeyNUKSWHHCXFJLMQ-SZDCHMHBSA-N
XLogP6.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.52
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 156597761) is N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1ccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is NUKSWHHCXFJLMQ-SZDCHMHBSA-N. The full InChI is InChI=1S/C36H36Br2N4O4/c37-29(31(35(45)41-21-9-3-10-22-41)39-33(43)27-13-5-1-6-14-27)25-17-19-26(20-18-25)30(38)32(36(46)42-23-11-4-12-24-42)40-34(44)28-15-7-2-8-16-28/h1-2,5-8,13-20H,3-4,9-12,21-24H2,(H,39,43)(H,40,44)/b31-29-,32-30-.
What are the key properties of N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 748.52 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 156597761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).