2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde

C34H37N5O3 — CID 167021339

About 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde

2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde (PubChem CID 167021339) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
• PubChem CID: 167021339
• Molecular Formula: C34H37N5O3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.29
• IUPAC Name: 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
• SMILES: C=N/C(=C\C=C/CC1CCN(Cc2nc3ccc(C=O)cc3n2CC2CCO2)CC1)OCc1ccnc2ccccc12
• InChI: InChI=1S/C34H37N5O3/c1-35-34(42-24-27-12-16-36-30-8-4-3-7-29(27)30)9-5-2-6-25-13-17-38(18-14-25)22-33-37-31-11-10-26(23-40)20-32(31)39(33)21-28-15-19-41-28/h2-5,7-12,16,20,23,25,28H,1,6,13-15,17-19,21-22,24H2/b5-2-,34-9+
• InChIKey: IDEOLSMNMWTDMR-UUXXJCGOSA-N
• XLogP: 6.10
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The IUPAC name of 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde (CID 167021339) is 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde.

What is the SMILES notation for 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The canonical SMILES for 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde is C=N/C(=C\C=C/CC1CCN(Cc2nc3ccc(C=O)cc3n2CC2CCO2)CC1)OCc1ccnc2ccccc12.

What is the InChIKey of 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The InChIKey is IDEOLSMNMWTDMR-UUXXJCGOSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-35-34(42-24-27-12-16-36-30-8-4-3-7-29(27)30)9-5-2-6-25-13-17-38(18-14-25)22-33-37-31-11-10-26(23-40)20-32(31)39(33)21-28-15-19-41-28/h2-5,7-12,16,20,23,25,28H,1,6,13-15,17-19,21-22,24H2/b5-2-,34-9+.

What are the key properties of 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde has a molecular weight of 563.70 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2Z,4E)-5-(methylideneamino)-5-(quinolin-4-ylmethoxy)penta-2,4-dienyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 167021339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).