sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate

C24H27ClN3NaO4 — CID 160679803

About sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate

sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate (PubChem CID 160679803) has the molecular formula C24H27ClN3NaO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate
• PubChem CID: 160679803
• Molecular Formula: C24H27ClN3NaO4
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.16
• IUPAC Name: sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCc3cc(Cl)cnc32)C[C@@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C24H28ClN3O4.Na/c1-24(2,3)32-23(31)28-11-10-27(14-19(28)22(29)30)21-18-7-5-4-6-15(18)8-9-16-12-17(25)13-26-20(16)21;/h4-7,12-13,19,21H,8-11,14H2,1-3H3,(H,29,30);/q;+1/p-1/t19-,21?;/m1./s1
• InChIKey: UZALKUHLDRCZSP-YYNYCHCGSA-M
• XLogP: -0.40
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate?

The IUPAC name of sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate (CID 160679803) is sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate.

What is the SMILES notation for sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate?

The canonical SMILES for sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCc3cc(Cl)cnc32)C[C@@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate?

The InChIKey is UZALKUHLDRCZSP-YYNYCHCGSA-M. The full InChI is InChI=1S/C24H28ClN3O4.Na/c1-24(2,3)32-23(31)28-11-10-27(14-19(28)22(29)30)21-18-7-5-4-6-15(18)8-9-16-12-17(25)13-26-20(16)21;/h4-7,12-13,19,21H,8-11,14H2,1-3H3,(H,29,30);/q;+1/p-1/t19-,21?;/m1./s1.

What are the key properties of sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate?

sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate has a molecular weight of 479.94 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate is sourced from PubChem (CID 160679803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).