3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

C26H35N3O4S — CID 178035149

IUPAC3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESC#CCCC1(CCOS(C)(C)CCCOC(=O)N2CCC3(CC2)Cc2ccccc2C3=O)N=N1
InChIInChI=1S/C26H35N3O4S/c1-4-5-11-26(27-28-26)14-18-33-34(2,3)19-8-17-32-24(31)29-15-12-25(13-16-29)20-21-9-6-7-10-22(21)23(25)30/h1,6-7,9-10H,5,8,11-20H2,2-3H3
InChIKeyVUADSTFZNZOTHG-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.00
Rot. Bonds10

About 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178035149) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID178035149
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESC#CCCC1(CCOS(C)(C)CCCOC(=O)N2CCC3(CC2)Cc2ccccc2C3=O)N=N1
InChIInChI=1S/C26H35N3O4S/c1-4-5-11-26(27-28-26)14-18-33-34(2,3)19-8-17-32-24(31)29-15-12-25(13-16-29)20-21-9-6-7-10-22(21)23(25)30/h1,6-7,9-10H,5,8,11-20H2,2-3H3
InChIKeyVUADSTFZNZOTHG-UHFFFAOYSA-N
XLogP5.00
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
CID 178035165
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one
CID 163778938
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
1'-benzylspiro[3H-indene-2,4'-piperidine]-1-one
CID 10613541
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
1-amino-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-naphthalene-3,3'-pyrrolidine]-2-carboxylic acid
CID 141387537
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381
tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 166423353
butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 23194322
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 178035149) is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is C#CCCC1(CCOS(C)(C)CCCOC(=O)N2CCC3(CC2)Cc2ccccc2C3=O)N=N1.
What is the InChIKey of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is VUADSTFZNZOTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-4-5-11-26(27-28-26)14-18-33-34(2,3)19-8-17-32-24(31)29-15-12-25(13-16-29)20-21-9-6-7-10-22(21)23(25)30/h1,6-7,9-10H,5,8,11-20H2,2-3H3.
What are the key properties of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).