4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

C27H36N6O3 — CID 123245617

About 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123245617) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 123245617
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: [H]/N=C/C(/C=N/C1CCN(C2COC2)CC1)c1cc(OC(C)C2CNC(=O)C2)c2c(c1)ncn2C1CC1
• InChI: InChI=1S/C27H36N6O3/c1-17(19-10-26(34)30-12-19)36-25-9-18(8-24-27(25)33(16-31-24)22-2-3-22)20(11-28)13-29-21-4-6-32(7-5-21)23-14-35-15-23/h8-9,11,13,16-17,19-23,28H,2-7,10,12,14-15H2,1H3,(H,30,34)/b28-11+,29-13+
• InChIKey: ARAOMLFLYWCOLZ-ZPDBKNRWSA-N
• XLogP: 2.94
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123245617) is 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is [H]/N=C/C(/C=N/C1CCN(C2COC2)CC1)c1cc(OC(C)C2CNC(=O)C2)c2c(c1)ncn2C1CC1.

What is the InChIKey of 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is ARAOMLFLYWCOLZ-ZPDBKNRWSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-17(19-10-26(34)30-12-19)36-25-9-18(8-24-27(25)33(16-31-24)22-2-3-22)20(11-28)13-29-21-4-6-32(7-5-21)23-14-35-15-23/h8-9,11,13,16-17,19-23,28H,2-7,10,12,14-15H2,1H3,(H,30,34)/b28-11+,29-13+.

What are the key properties of 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?

4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 492.62 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123245617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).