3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide

C32H37N5O4S — CID 169304974

About 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide

3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide (PubChem CID 169304974) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
• PubChem CID: 169304974
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
• SMILES: CC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCOc3cccc(C(N)=O)c3)nc1CO)CC2
• InChI: InChI=1S/C32H37N5O4S/c1-31(2,3)42(40)36-28-26-12-5-4-8-23(26)19-32(28)13-15-37(16-14-32)30-27(21-38)35-24(20-34-30)10-7-17-41-25-11-6-9-22(18-25)29(33)39/h4-6,8-9,11-12,18,20,28,36,38H,13-17,19,21H2,1-3H3,(H2,33,39)/t28-,42?/m1/s1
• InChIKey: OJIBZCLOTPWSGQ-QHBARCIZSA-N
• XLogP: 3.43
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?

The IUPAC name of 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide (CID 169304974) is 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide.

What is the SMILES notation for 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?

The canonical SMILES for 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide is CC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCOc3cccc(C(N)=O)c3)nc1CO)CC2.

What is the InChIKey of 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?

The InChIKey is OJIBZCLOTPWSGQ-QHBARCIZSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-31(2,3)42(40)36-28-26-12-5-4-8-23(26)19-32(28)13-15-37(16-14-32)30-27(21-38)35-24(20-34-30)10-7-17-41-25-11-6-9-22(18-25)29(33)39/h4-6,8-9,11-12,18,20,28,36,38H,13-17,19,21H2,1-3H3,(H2,33,39)/t28-,42?/m1/s1.

What are the key properties of 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?

3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide has a molecular weight of 587.75 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide is sourced from PubChem (CID 169304974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).