4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide

C28H30N6O2 — CID 162680644

About 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide

4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide (PubChem CID 162680644) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 162680644
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide
• SMILES: NC(=O)c1ccc(NCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cc1
• InChI: InChI=1S/C28H30N6O2/c29-25-23-6-2-1-4-20(23)16-28(25)11-14-34(15-12-28)27-24(18-35)33-22(17-32-27)5-3-13-31-21-9-7-19(8-10-21)26(30)36/h1-2,4,6-10,17,25,31,35H,11-16,18,29H2,(H2,30,36)/t25-/m1/s1
• InChIKey: IGXQTLLIAJQYPK-RUZDIDTESA-N
• XLogP: 2.37
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
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 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide (CID 162680644) is 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide.

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

The canonical SMILES for 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide is NC(=O)c1ccc(NCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cc1.

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

The InChIKey is IGXQTLLIAJQYPK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N6O2/c29-25-23-6-2-1-4-20(23)16-28(25)11-14-34(15-12-28)27-24(18-35)33-22(17-32-27)5-3-13-31-21-9-7-19(8-10-21)26(30)36/h1-2,4,6-10,17,25,31,35H,11-16,18,29H2,(H2,30,36)/t25-/m1/s1.

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

4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 482.59 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 162680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).