[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone

C31H36BrClN4O2 — CID 87888655

About [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone (PubChem CID 87888655) has the molecular formula C31H36BrClN4O2 and a molecular weight of 612.01 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone
• PubChem CID: 87888655
• Molecular Formula: C31H36BrClN4O2
• Molecular Weight: 612.01 g/mol
• Exact Mass: 610.17
• IUPAC Name: [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone
• SMILES: CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4cc(C)c(Cl)cc4n3)CC2)CC1
• InChI: InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-5-8-25(32)9-6-22)23-11-15-37(16-12-23)31(3)13-17-36(18-14-31)30(38)27-10-7-24-19-21(2)26(33)20-28(24)34-27/h5-10,19-20,23H,4,11-18H2,1-3H3/b35-29-
• InChIKey: CHIBQCCTTNKFKR-MJPNWULPSA-N
• XLogP: 7.11
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	7.11
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]-(7-chloro-6-methylquinolin-2-yl)methanone?

The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone (CID 87888655) is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone.

What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?

The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone is CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4cc(C)c(Cl)cc4n3)CC2)CC1.

What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?

The InChIKey is CHIBQCCTTNKFKR-MJPNWULPSA-N. The full InChI is InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-5-8-25(32)9-6-22)23-11-15-37(16-12-23)31(3)13-17-36(18-14-31)30(38)27-10-7-24-19-21(2)26(33)20-28(24)34-27/h5-10,19-20,23H,4,11-18H2,1-3H3/b35-29-.

What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone has a molecular weight of 612.01 g/mol, XLogP of 7.11, 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]-(7-chloro-6-methylquinolin-2-yl)methanone is sourced from PubChem (CID 87888655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).