3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one

C16H21N5O2 — CID 166418106

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC(OC)(c3nccn3C)C2)N=N1
InChIInChI=1S/C16H21N5O2/c1-4-5-7-16(18-19-16)8-6-13(22)21-11-15(12-21,23-3)14-17-9-10-20(14)2/h1,9-10H,5-8,11-12H2,2-3H3
InChIKeyJJOIMXJRSURTKY-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.46
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one (PubChem CID 166418106) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
PubChem CID166418106
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC(OC)(c3nccn3C)C2)N=N1
InChIInChI=1S/C16H21N5O2/c1-4-5-7-16(18-19-16)8-6-13(22)21-11-15(12-21,23-3)14-17-9-10-20(14)2/h1,9-10H,5-8,11-12H2,2-3H3
InChIKeyJJOIMXJRSURTKY-UHFFFAOYSA-N
XLogP1.46
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]ethanone
CID 147910968
3-(3-but-3-ynyldiazirin-3-yl)-1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
CID 167776262
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
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
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
CID 166429938
3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 166417935
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
CID 167940458
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one (CID 166418106) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CC(OC)(c3nccn3C)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one?
The InChIKey is JJOIMXJRSURTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-5-7-16(18-19-16)8-6-13(22)21-11-15(12-21,23-3)14-17-9-10-20(14)2/h1,9-10H,5-8,11-12H2,2-3H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 166418106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).