sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate

C24H24Br2ClN2NaO3 — CID 59965576

About sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate

sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 59965576) has the molecular formula C24H24Br2ClN2NaO3 and a molecular weight of 606.72 g/mol. Its IUPAC name is sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 59965576
• Molecular Formula: C24H24Br2ClN2NaO3
• Molecular Weight: 606.72 g/mol
• Exact Mass: 603.97
• IUPAC Name: sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate
• SMILES: O=C([O-])CCCC(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.[Na+]
• InChI: InChI=1S/C24H25Br2ClN2O3.Na/c25-17-10-16-5-4-15-11-18(27)12-19(26)22(15)23(24(16)28-13-17)14-6-8-29(9-7-14)20(30)2-1-3-21(31)32;/h10-14,23H,1-9H2,(H,31,32);/q;+1/p-1/t23-;/m1./s1
• InChIKey: MNZNAQINFHMFAO-GNAFDRTKSA-M
• XLogP: 1.65
• TPSA: 73.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate (CID 59965576) is sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate is O=C([O-])CCCC(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.[Na+].

What is the InChIKey of sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is MNZNAQINFHMFAO-GNAFDRTKSA-M. The full InChI is InChI=1S/C24H25Br2ClN2O3.Na/c25-17-10-16-5-4-15-11-18(27)12-19(26)22(15)23(24(16)28-13-17)14-6-8-29(9-7-14)20(30)2-1-3-21(31)32;/h10-14,23H,1-9H2,(H,31,32);/q;+1/p-1/t23-;/m1./s1.

What are the key properties of sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate?

sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 606.72 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 59965576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).