[(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C28H38N4O3 — CID 146416864

About [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 146416864) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 146416864
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)/C(=C/CCCO)NC2
• InChI: InChI=1S/C28H38N4O3/c1-2-22-23-18-21(9-10-25(23)30-27-24(22)19-29-26(27)8-4-7-17-33)35-28(34)32-15-11-20(12-16-32)31-13-5-3-6-14-31/h8-10,18,20,29,33H,2-7,11-17,19H2,1H3/b26-8-
• InChIKey: XMVJPOLGJYZOHU-KJJARBMXSA-N
• XLogP: 4.46
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 146416864) is [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)/C(=C/CCCO)NC2.

What is the InChIKey of [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is XMVJPOLGJYZOHU-KJJARBMXSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-2-22-23-18-21(9-10-25(23)30-27-24(22)19-29-26(27)8-4-7-17-33)35-28(34)32-15-11-20(12-16-32)31-13-5-3-6-14-31/h8-10,18,20,29,33H,2-7,11-17,19H2,1H3/b26-8-.

What are the key properties of [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-9-ethyl-3-(4-hydroxybutylidene)-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 146416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).