3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H36N4O4 — CID 168961878

About 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961878) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961878
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5)CC[C@@H]4N(C4CC4)C4CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H36N4O4/c36-29-13-12-27(30(37)32-29)34-18-21-16-24(10-11-25(21)31(34)38)39-28-19-33(17-20-4-2-1-3-5-20)15-14-26(28)35(22-6-7-22)23-8-9-23/h1-5,10-11,16,22-23,26-28H,6-9,12-15,17-19H2,(H,32,36,37)/t26-,27?,28-/m0/s1
• InChIKey: JRSMTTFNCUTJST-HSJPWVCISA-N
• XLogP: 3.10
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
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-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961878) is 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5)CC[C@@H]4N(C4CC4)C4CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JRSMTTFNCUTJST-HSJPWVCISA-N. The full InChI is InChI=1S/C31H36N4O4/c36-29-13-12-27(30(37)32-29)34-18-21-16-24(10-11-25(21)31(34)38)39-28-19-33(17-20-4-2-1-3-5-20)15-14-26(28)35(22-6-7-22)23-8-9-23/h1-5,10-11,16,22-23,26-28H,6-9,12-15,17-19H2,(H,32,36,37)/t26-,27?,28-/m0/s1.

What are the key properties of 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S,4S)-1-benzyl-4-(dicyclopropylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).