3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one

C23H34N4O2 — CID 166417823

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(C3CCCCCN3C(=O)C3CC3)CC2)N=N1
InChIInChI=1S/C23H34N4O2/c1-2-3-13-23(24-25-23)14-10-21(28)26-16-11-18(12-17-26)20-7-5-4-6-15-27(20)22(29)19-8-9-19/h1,18-20H,3-17H2
InChIKeyRLEOIFXERSPFGN-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.76
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 166417823) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID166417823
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(C3CCCCCN3C(=O)C3CC3)CC2)N=N1
InChIInChI=1S/C23H34N4O2/c1-2-3-13-23(24-25-23)14-10-21(28)26-16-11-18(12-17-26)20-7-5-4-6-15-27(20)22(29)19-8-9-19/h1,18-20H,3-17H2
InChIKeyRLEOIFXERSPFGN-UHFFFAOYSA-N
XLogP3.76
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
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
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
CID 166423282

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one (CID 166417823) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCC(C3CCCCCN3C(=O)C3CC3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RLEOIFXERSPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-2-3-13-23(24-25-23)14-10-21(28)26-16-11-18(12-17-26)20-7-5-4-6-15-27(20)22(29)19-8-9-19/h1,18-20H,3-17H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 166417823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).