N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide

C19H17BrN4O4 — CID 108926643

IUPACN-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)c1cccnc1
InChIInChI=1S/C19H17BrN4O4/c20-13-4-5-14-15(9-13)19(28)24(18(14)27)11-16(25)22-7-2-8-23-17(26)12-3-1-6-21-10-12/h1,3-6,9-10H,2,7-8,11H2,(H,22,25)(H,23,26)
InChIKeyVEMKGONXSPTHIN-UHFFFAOYSA-N
MW445.27 g/mol
LogP1.38
Rot. Bonds7

About N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide

N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide (PubChem CID 108926643) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide
PubChem CID108926643
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC NameN-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)c1cccnc1
InChIInChI=1S/C19H17BrN4O4/c20-13-4-5-14-15(9-13)19(28)24(18(14)27)11-16(25)22-7-2-8-23-17(26)12-3-1-6-21-10-12/h1,3-6,9-10H,2,7-8,11H2,(H,22,25)(H,23,26)
InChIKeyVEMKGONXSPTHIN-UHFFFAOYSA-N
XLogP1.38
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 39188263
N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925634
N-[[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926388
[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932343
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
N-[2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108925920
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
N-octadecylpyridine-3-carboxamide
CID 3547337
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide (CID 108926643) is N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)c1cccnc1.
What is the InChIKey of N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide?
The InChIKey is VEMKGONXSPTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c20-13-4-5-14-15(9-13)19(28)24(18(14)27)11-16(25)22-7-2-8-23-17(26)12-3-1-6-21-10-12/h1,3-6,9-10H,2,7-8,11H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide?
N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide has a molecular weight of 445.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 108926643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).