4-[2-[4-[(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]piperidine-1-carboxamide

C26H31BrClN5O2 — CID 10698121

About 4-[2-[4-[(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]piperidine-1-carboxamide

4-[2-[4-[(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]piperidine-1-carboxamide (PubChem CID 10698121) has the molecular formula C26H31BrClN5O2 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-[2-[4-[(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]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(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]piperidine-1-carboxamide
• PubChem CID: 10698121
• Molecular Formula: C26H31BrClN5O2
• Molecular Weight: 560.92 g/mol
• Exact Mass: 559.13
• IUPAC Name: 4-[2-[4-[(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]piperidine-1-carboxamide
• SMILES: NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
• InChI: InChI=1S/C26H31BrClN5O2/c27-20-14-19-2-1-18-15-21(28)3-4-22(18)25(24(19)30-16-20)32-11-9-31(10-12-32)23(34)13-17-5-7-33(8-6-17)26(29)35/h3-4,14-17,25H,1-2,5-13H2,(H2,29,35)/t25-/m1/s1
• InChIKey: QXMXLXMWARQWNN-RUZDIDTESA-N
• XLogP: 4.01
• TPSA: 82.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(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]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-[(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]piperidine-1-carboxamide (CID 10698121) is 4-[2-[4-[(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]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-[(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]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-[(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]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1.

What is the InChIKey of 4-[2-[4-[(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]piperidine-1-carboxamide?

The InChIKey is QXMXLXMWARQWNN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31BrClN5O2/c27-20-14-19-2-1-18-15-21(28)3-4-22(18)25(24(19)30-16-20)32-11-9-31(10-12-32)23(34)13-17-5-7-33(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-azatricyclo[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-azatricyclo[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 560.92 g/mol, XLogP of 4.01, 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-azatricyclo[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 10698121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).