[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone

C30H35BrN4O2 — CID 86596266

About [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 86596266) has the molecular formula C30H35BrN4O2 and a molecular weight of 563.54 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
• PubChem CID: 86596266
• Molecular Formula: C30H35BrN4O2
• Molecular Weight: 563.54 g/mol
• Exact Mass: 562.19
• IUPAC Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
• SMILES: CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccc4cccnc34)CC2)CC1
• InChI: InChI=1S/C30H35BrN4O2/c1-3-37-33-27(23-9-11-25(31)12-10-23)24-13-18-35(19-14-24)30(2)15-20-34(21-16-30)29(36)26-8-4-6-22-7-5-17-32-28(22)26/h4-12,17,24H,3,13-16,18-21H2,1-2H3/b33-27-
• InChIKey: RPPBABNQXMVKCA-KGGMANCPSA-N
• XLogP: 6.14
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone?

The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone (CID 86596266) is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone.

What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone?

The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone is CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccc4cccnc34)CC2)CC1.

What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone?

The InChIKey is RPPBABNQXMVKCA-KGGMANCPSA-N. The full InChI is InChI=1S/C30H35BrN4O2/c1-3-37-33-27(23-9-11-25(31)12-10-23)24-13-18-35(19-14-24)30(2)15-20-34(21-16-30)29(36)26-8-4-6-22-7-5-17-32-28(22)26/h4-12,17,24H,3,13-16,18-21H2,1-2H3/b33-27-.

What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone?

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 563.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 86596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).