tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate

C28H40N4O5 — CID 172570460

About tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate

tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 172570460) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 172570460
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(C)CCN(C(=O)CC2CCN(c3ccc([C@H]4CCC(=O)NC4=O)cn3)CC2)CC1
• InChI: InChI=1S/C28H40N4O5/c1-27(2,3)37-26(36)28(4)11-15-32(16-12-28)24(34)17-19-9-13-31(14-10-19)22-7-5-20(18-29-22)21-6-8-23(33)30-25(21)35/h5,7,18-19,21H,6,8-17H2,1-4H3,(H,30,33,35)/t21-/m1/s1
• InChIKey: DJZIRSBHZVTTMW-OAQYLSRUSA-N
• XLogP: 3.18
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
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 tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate (CID 172570460) is tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(C)CCN(C(=O)CC2CCN(c3ccc([C@H]4CCC(=O)NC4=O)cn3)CC2)CC1.

What is the InChIKey of tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate?

The InChIKey is DJZIRSBHZVTTMW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-27(2,3)37-26(36)28(4)11-15-32(16-12-28)24(34)17-19-9-13-31(14-10-19)22-7-5-20(18-29-22)21-6-8-23(33)30-25(21)35/h5,7,18-19,21H,6,8-17H2,1-4H3,(H,30,33,35)/t21-/m1/s1.

What are the key properties of tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate?

tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 172570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).