N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C20H20N4O2 — CID 166417884

IUPACN-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccn(Cc3ccccc3)c2=O)N=N1
InChIInChI=1S/C20H20N4O2/c1-2-3-12-20(22-23-20)13-11-18(25)21-17-10-7-14-24(19(17)26)15-16-8-5-4-6-9-16/h1,4-10,14H,3,11-13,15H2,(H,21,25)
InChIKeyBFIRJJPDBKCOIO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.19
Rot. Bonds8

About N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 166417884) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID166417884
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccn(Cc3ccccc3)c2=O)N=N1
InChIInChI=1S/C20H20N4O2/c1-2-3-12-20(22-23-20)13-11-18(25)21-17-10-7-14-24(19(17)26)15-16-8-5-4-6-9-16/h1,4-10,14H,3,11-13,15H2,(H,21,25)
InChIKeyBFIRJJPDBKCOIO-UHFFFAOYSA-N
XLogP3.19
TPSA75.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 166417884) is N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)Nc2cccn(Cc3ccccc3)c2=O)N=N1.
What is the InChIKey of N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is BFIRJJPDBKCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-2-3-12-20(22-23-20)13-11-18(25)21-17-10-7-14-24(19(17)26)15-16-8-5-4-6-9-16/h1,4-10,14H,3,11-13,15H2,(H,21,25).
What are the key properties of N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 348.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 166417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).