N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide

C19H21N5O2 — CID 166409968

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)N=N1
InChIInChI=1S/C19H21N5O2/c1-4-6-9-19(22-23-19)10-11-20-17(25)14-7-8-16-15(12-14)21-13(3)18(26)24(16)5-2/h1,7-8,12H,5-6,9-11H2,2-3H3,(H,20,25)
InChIKeyWPLUSLBLNIEPRF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.42
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide (PubChem CID 166409968) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
PubChem CID166409968
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)N=N1
InChIInChI=1S/C19H21N5O2/c1-4-6-9-19(22-23-19)10-11-20-17(25)14-7-8-16-15(12-14)21-13(3)18(26)24(16)5-2/h1,7-8,12H,5-6,9-11H2,2-3H3,(H,20,25)
InChIKeyWPLUSLBLNIEPRF-UHFFFAOYSA-N
XLogP2.42
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058291
1-ethyl-3-methyl-N-[(4-methylphenyl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 9455424
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
1-ethyl-3-methyl-2-oxo-N-pentan-2-ylquinoxaline-6-carboxamide
CID 46684618
1-ethyl-3-methyl-N-[3-(N-methylanilino)propyl]-2-oxoquinoxaline-6-carboxamide
CID 37315842
N-benzhydryl-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 7580923
1-ethyl-3-methyl-N-(5-methylhexan-2-yl)-2-oxoquinoxaline-6-carboxamide
CID 24659166
1-ethyl-3-methyl-N-[2-(3-methylphenoxy)ethyl]-2-oxoquinoxaline-6-carboxamide
CID 9489188
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 30830104
1-ethyl-3-methyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 53058290
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 31563164
N-[(1S)-1-(1-adamantyl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 7581021

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide (CID 166409968) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide is C#CCCC1(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide?
The InChIKey is WPLUSLBLNIEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-6-9-19(22-23-19)10-11-20-17(25)14-7-8-16-15(12-14)21-13(3)18(26)24(16)5-2/h1,7-8,12H,5-6,9-11H2,2-3H3,(H,20,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide is sourced from PubChem (CID 166409968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).