3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide

C18H24N6O2 — CID 154773468

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2nccn2C)N=N1
InChIInChI=1S/C18H24N6O2/c1-4-5-7-18(21-22-18)8-6-14(25)20-12-13-11-15(26)24(3)16(13)17-19-9-10-23(17)2/h1,9-10,13,16H,5-8,11-12H2,2-3H3,(H,20,25)/t13-,16+/m1/s1
InChIKeyKIFZKQXWEBEWME-CJNGLKHVSA-N
MW356.43 g/mol
LogP1.41
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide (PubChem CID 154773468) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
PubChem CID154773468
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2nccn2C)N=N1
InChIInChI=1S/C18H24N6O2/c1-4-5-7-18(21-22-18)8-6-14(25)20-12-13-11-15(26)24(3)16(13)17-19-9-10-23(17)2/h1,9-10,13,16H,5-8,11-12H2,2-3H3,(H,20,25)/t13-,16+/m1/s1
InChIKeyKIFZKQXWEBEWME-CJNGLKHVSA-N
XLogP1.41
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.41
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

N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
CID 166423328
2,5-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 128984667
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 167786638
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
2-(3,5-dimethylpyrazol-1-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 154796001
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 166417619
(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 167791531
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
CID 166418106
N-[[(2S,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methyl]-4-pyrazol-1-ylbutanamide
CID 97261974

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide (CID 154773468) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide is C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2nccn2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide?
The InChIKey is KIFZKQXWEBEWME-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-5-7-18(21-22-18)8-6-14(25)20-12-13-11-15(26)24(3)16(13)17-19-9-10-23(17)2/h1,9-10,13,16H,5-8,11-12H2,2-3H3,(H,20,25)/t13-,16+/m1/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide has a molecular weight of 356.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 154773468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).