3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H31N5O3 — CID 170649426

About 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649426) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649426
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CCC6(CC5)CNc5ccccc56)ccn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H31N5O3/c37-28-8-7-27(29(38)34-28)36-18-22-16-21(5-6-23(22)30(36)39)26-15-20(9-12-32-26)17-35-13-10-31(11-14-35)19-33-25-4-2-1-3-24(25)31/h1-6,9,12,15-16,27,33H,7-8,10-11,13-14,17-19H2,(H,34,37,38)
• InChIKey: HBFAGVWKTWQLBL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649426) is 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CCC6(CC5)CNc5ccccc56)ccn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HBFAGVWKTWQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c37-28-8-7-27(29(38)34-28)36-18-22-16-21(5-6-23(22)30(36)39)26-15-20(9-12-32-26)17-35-13-10-31(11-14-35)19-33-25-4-2-1-3-24(25)31/h1-6,9,12,15-16,27,33H,7-8,10-11,13-14,17-19H2,(H,34,37,38).

What are the key properties of 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 521.62 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).