3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H26N2O4 — CID 138621845

About 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138621845) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 138621845
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: O=C1C2CC2(c2ccccc2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C25H26N2O4/c28-23-20-13-25(20,17-7-2-1-3-8-17)24(29)27(23)18-9-6-12-26(14-18)15-19-16-30-21-10-4-5-11-22(21)31-19/h1-5,7-8,10-11,18-20H,6,9,12-16H2/t18-,19-,20?,25?/m0/s1
• InChIKey: GRYNGDDWJMTTGT-QXJVHLGASA-N
• XLogP: 2.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138621845) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2(c2ccccc2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.

What is the InChIKey of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is GRYNGDDWJMTTGT-QXJVHLGASA-N. The full InChI is InChI=1S/C25H26N2O4/c28-23-20-13-25(20,17-7-2-1-3-8-17)24(29)27(23)18-9-6-12-26(14-18)15-19-16-30-21-10-4-5-11-22(21)31-19/h1-5,7-8,10-11,18-20H,6,9,12-16H2/t18-,19-,20?,25?/m0/s1.

What are the key properties of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 418.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138621845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).