3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one

C19H30N4O2 — CID 167822589

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)N=N1
InChIInChI=1S/C19H30N4O2/c1-4-5-9-19(20-21-19)10-6-18(24)22-11-7-17(8-12-22)23-13-15(2)25-16(3)14-23/h1,15-17H,5-14H2,2-3H3/t15-,16+
InChIKeyRJMCWSQXAFNLLU-IYBDPMFKSA-N
MW346.48 g/mol
LogP2.44
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 167822589) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID167822589
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)N=N1
InChIInChI=1S/C19H30N4O2/c1-4-5-9-19(20-21-19)10-6-18(24)22-11-7-17(8-12-22)23-13-15(2)25-16(3)14-23/h1,15-17H,5-14H2,2-3H3/t15-,16+
InChIKeyRJMCWSQXAFNLLU-IYBDPMFKSA-N
XLogP2.44
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 166417894
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 154769464
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one (CID 167822589) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RJMCWSQXAFNLLU-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-4-5-9-19(20-21-19)10-6-18(24)22-11-7-17(8-12-22)23-13-15(2)25-16(3)14-23/h1,15-17H,5-14H2,2-3H3/t15-,16+.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 346.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167822589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).