3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

C23H30N4O — CID 166409533

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(c3ccccc3)(N3CCCC3)CC2)N=N1
InChIInChI=1S/C23H30N4O/c1-2-3-12-23(24-25-23)13-11-21(28)26-18-14-22(15-19-26,27-16-7-8-17-27)20-9-5-4-6-10-20/h1,4-6,9-10H,3,7-8,11-19H2
InChIKeyCGRVFOVVYIBSFR-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.96
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 166409533) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID166409533
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(c3ccccc3)(N3CCCC3)CC2)N=N1
InChIInChI=1S/C23H30N4O/c1-2-3-12-23(24-25-23)13-11-21(28)26-18-14-22(15-19-26,27-16-7-8-17-27)20-9-5-4-6-10-20/h1,4-6,9-10H,3,7-8,11-19H2
InChIKeyCGRVFOVVYIBSFR-UHFFFAOYSA-N
XLogP3.96
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.96
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]-4-methylpiperidine-4-carboxylic acid
CID 154788780
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-pyridin-2-ylpiperidine-3-carbonitrile
CID 146149806
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
CID 166430512
3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
CID 167746207
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
2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 139036242
2-(1H-indol-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110637911
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 167900470

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (CID 166409533) is 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCC(c3ccccc3)(N3CCCC3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is CGRVFOVVYIBSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-2-3-12-23(24-25-23)13-11-21(28)26-18-14-22(15-19-26,27-16-7-8-17-27)20-9-5-4-6-10-20/h1,4-6,9-10H,3,7-8,11-19H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.96, 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-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 166409533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).