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

C31H36BrClN4O2 — CID 11169455

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

[4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone (PubChem CID 11169455) has the molecular formula C31H36BrClN4O2 and a molecular weight of 612.01 g/mol. Its IUPAC name is [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone
• PubChem CID: 11169455
• Molecular Formula: C31H36BrClN4O2
• Molecular Weight: 612.01 g/mol
• Exact Mass: 610.17
• IUPAC Name: [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCCCN1C1(C)CCN(C(=O)c2ccnc3cc(Cl)c(C)cc23)CC1
• InChI: InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-8-10-23(32)11-9-22)28-7-5-6-16-37(28)31(3)13-17-36(18-14-31)30(38)24-12-15-34-27-20-26(33)21(2)19-25(24)27/h8-12,15,19-20,28H,4-7,13-14,16-18H2,1-3H3/b35-29+
• InChIKey: WMCPSBBJWOGWJN-OZMGXUMRSA-N
• XLogP: 7.25
• 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	7.25
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-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone?

The IUPAC name of [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone (CID 11169455) is [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone.

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

The canonical SMILES for [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCCCN1C1(C)CCN(C(=O)c2ccnc3cc(Cl)c(C)cc23)CC1.

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

The InChIKey is WMCPSBBJWOGWJN-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-8-10-23(32)11-9-22)28-7-5-6-16-37(28)31(3)13-17-36(18-14-31)30(38)24-12-15-34-27-20-26(33)21(2)19-25(24)27/h8-12,15,19-20,28H,4-7,13-14,16-18H2,1-3H3/b35-29+.

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

[4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone has a molecular weight of 612.01 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-4-yl)methanone is sourced from PubChem (CID 11169455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).