4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C26H31BrClN5O3 — CID 10257568

About 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10257568) has the molecular formula C26H31BrClN5O3 and a molecular weight of 576.92 g/mol. Its IUPAC name is 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 10257568
• Molecular Formula: C26H31BrClN5O3
• Molecular Weight: 576.92 g/mol
• Exact Mass: 575.13
• IUPAC Name: 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)c[n+]([O-])c43)CC2)CC1
• InChI: InChI=1S/C26H31BrClN5O3/c27-20-14-19-2-1-18-15-21(28)3-4-22(18)25(24(19)33(36)16-20)31-11-9-30(10-12-31)23(34)13-17-5-7-32(8-6-17)26(29)35/h3-4,14-17,25H,1-2,5-13H2,(H2,29,35)/t25-/m1/s1
• InChIKey: QESZFIGCUISCMN-RUZDIDTESA-N
• XLogP: 3.25
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10257568) is 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)c[n+]([O-])c43)CC2)CC1.

What is the InChIKey of 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is QESZFIGCUISCMN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31BrClN5O3/c27-20-14-19-2-1-18-15-21(28)3-4-22(18)25(24(19)33(36)16-20)31-11-9-30(10-12-31)23(34)13-17-5-7-32(8-6-17)26(29)35/h3-4,14-17,25H,1-2,5-13H2,(H2,29,35)/t25-/m1/s1.

What are the key properties of 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 576.92 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2R)-6-bromo-13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10257568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).