(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-carboxylic acid

C24H28ClN3O4 — CID 59880638

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 59880638) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 59880638
• Molecular Formula: C24H28ClN3O4
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.18
• IUPAC Name: (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-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCc3cc(Cl)cnc32)C[C@@H]1C(=O)O
• InChI: InChI=1S/C24H28ClN3O4/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)/t19-,21?/m1/s1
• InChIKey: RNZJDJNHTVZYGL-YMBRHYMPSA-N
• XLogP: 3.93
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 59880638) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCc3cc(Cl)cnc32)C[C@@H]1C(=O)O.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is RNZJDJNHTVZYGL-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H28ClN3O4/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)/t19-,21?/m1/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 457.96 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 59880638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).