3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide

C19H27N3O — CID 166428985

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCC2CC3(CC4CCC3C4)C2)N=N1
InChIInChI=1S/C19H27N3O/c1-2-3-7-19(21-22-19)8-6-17(23)20-13-15-11-18(12-15)10-14-4-5-16(18)9-14/h1,14-16H,3-13H2,(H,20,23)
InChIKeyDWKFFRPDBGURSG-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.67
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide (PubChem CID 166428985) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
PubChem CID166428985
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCC2CC3(CC4CCC3C4)C2)N=N1
InChIInChI=1S/C19H27N3O/c1-2-3-7-19(21-22-19)8-6-17(23)20-13-15-11-18(12-15)10-14-4-5-16(18)9-14/h1,14-16H,3-13H2,(H,20,23)
InChIKeyDWKFFRPDBGURSG-UHFFFAOYSA-N
XLogP3.67
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
CID 166418078
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
CID 166430438
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
CID 166417145
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 136589158
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 167786638

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide (CID 166428985) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide is C#CCCC1(CCC(=O)NCC2CC3(CC4CCC3C4)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide?
The InChIKey is DWKFFRPDBGURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-2-3-7-19(21-22-19)8-6-17(23)20-13-15-11-18(12-15)10-14-4-5-16(18)9-14/h1,14-16H,3-13H2,(H,20,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide has a molecular weight of 313.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide is sourced from PubChem (CID 166428985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).