N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C17H18N4O2 — CID 166416408

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CC(=O)Nc3ccccc32)N=N1
InChIInChI=1S/C17H18N4O2/c1-2-3-8-17(20-21-17)9-10-18-16(23)13-11-15(22)19-14-7-5-4-6-12(13)14/h1,4-7,13H,3,8-11H2,(H,18,23)(H,19,22)
InChIKeyJWBZZXDGEHMXFD-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.19
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 166416408) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID166416408
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CC(=O)Nc3ccccc32)N=N1
InChIInChI=1S/C17H18N4O2/c1-2-3-8-17(20-21-17)9-10-18-16(23)13-11-15(22)19-14-7-5-4-6-12(13)14/h1,4-7,13H,3,8-11H2,(H,18,23)(H,19,22)
InChIKeyJWBZZXDGEHMXFD-UHFFFAOYSA-N
XLogP2.19
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119384935
N-(2-acetamidoethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110702913
N-[2-(methylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119503581
N-[2-(2-fluorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46418891
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119526926
N-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42884361
(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97083310
2-oxo-N-(2-quinolin-8-yloxyethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 131904231
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 87025928
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 134025863
N-butan-2-yl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 4616929
2-oxo-N-phenyl-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17493174

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 166416408) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is C#CCCC1(CCNC(=O)C2CC(=O)Nc3ccccc32)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is JWBZZXDGEHMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-3-8-17(20-21-17)9-10-18-16(23)13-11-15(22)19-14-7-5-4-6-12(13)14/h1,4-7,13H,3,8-11H2,(H,18,23)(H,19,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 166416408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).