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

C26H31BrClN5O3 — CID 91173002

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

4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide (PubChem CID 91173002) has the molecular formula C26H31BrClN5O3 and a molecular weight of 576.92 g/mol. Its IUPAC name is 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide
• PubChem CID: 91173002
• Molecular Formula: C26H31BrClN5O3
• Molecular Weight: 576.92 g/mol
• Exact Mass: 575.13
• IUPAC Name: 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide
• SMILES: O=C(NO)N1CCC(CC(=O)N2CCNCC2[C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C26H31BrClN5O3/c27-19-12-18-2-1-17-13-20(28)3-4-21(17)24(25(18)30-14-19)22-15-29-7-10-33(22)23(34)11-16-5-8-32(9-6-16)26(35)31-36/h3-4,12-14,16,22,24,29,36H,1-2,5-11,15H2,(H,31,35)/t22?,24-/m1/s1
• InChIKey: OXWBPAYDANWULG-SYIFMXBLSA-N
• XLogP: 3.73
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide (CID 91173002) is 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide.

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

The canonical SMILES for 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide is O=C(NO)N1CCC(CC(=O)N2CCNCC2[C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

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

The InChIKey is OXWBPAYDANWULG-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H31BrClN5O3/c27-19-12-18-2-1-17-13-20(28)3-4-21(17)24(25(18)30-14-19)22-15-29-7-10-33(22)23(34)11-16-5-8-32(9-6-16)26(35)31-36/h3-4,12-14,16,22,24,29,36H,1-2,5-11,15H2,(H,31,35)/t22?,24-/m1/s1.

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

4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide has a molecular weight of 576.92 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 91173002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).