3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione

C28H39N5O4 — CID 177301922

About 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione

3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione (PubChem CID 177301922) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione
• PubChem CID: 177301922
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)C3(CCOCC3)c3cc(CN4CCN(CC5CCNCC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C28H39N5O4/c34-25-4-3-24(26(35)30-25)33-23-2-1-21(17-22(23)28(27(33)36)7-15-37-16-8-28)19-32-13-11-31(12-14-32)18-20-5-9-29-10-6-20/h1-2,17,20,24,29H,3-16,18-19H2,(H,30,34,35)
• InChIKey: SYPHPDKOFMSWDK-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione (CID 177301922) is 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)C3(CCOCC3)c3cc(CN4CCN(CC5CCNCC5)CC4)ccc32)C(=O)N1.

What is the InChIKey of 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione?

The InChIKey is SYPHPDKOFMSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c34-25-4-3-24(26(35)30-25)33-23-2-1-21(17-22(23)28(27(33)36)7-15-37-16-8-28)19-32-13-11-31(12-14-32)18-20-5-9-29-10-6-20/h1-2,17,20,24,29H,3-16,18-19H2,(H,30,34,35).

What are the key properties of 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione?

3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione has a molecular weight of 509.65 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]spiro[indole-3,4'-oxane]-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).