sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide

C43H49N6NaO5 — CID 157251795

About sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide

sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide (PubChem CID 157251795) has the molecular formula C43H49N6NaO5 and a molecular weight of 752.89 g/mol. Its IUPAC name is sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide
• PubChem CID: 157251795
• Molecular Formula: C43H49N6NaO5
• Molecular Weight: 752.89 g/mol
• Exact Mass: 752.37
• IUPAC Name: sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3.[Na+].[OH-]
• InChI: InChI=1S/C22H25N3O2.C21H23N3O2.Na.H2O/c1-27-22(26)16-8-9-17-18(14-16)25-12-5-11-24-13-10-23-21(24)20(25)19(17)15-6-3-2-4-7-15;25-21(26)15-7-8-16-17(13-15)24-11-4-10-23-12-9-22-20(23)19(24)18(16)14-5-2-1-3-6-14;;/h8-10,13-15H,2-7,11-12H2,1H3;7-9,12-14H,1-6,10-11H2,(H,25,26);;1H2/q;;+1;/p-1
• InChIKey: AWKVDRLBYRRPND-UHFFFAOYSA-M
• XLogP: 6.22
• TPSA: 139.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.89
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide?

The IUPAC name of sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide (CID 157251795) is sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide.

What is the SMILES notation for sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide?

The canonical SMILES for sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1ccnc1-3.[Na+].[OH-].

What is the InChIKey of sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide?

The InChIKey is AWKVDRLBYRRPND-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O2.C21H23N3O2.Na.H2O/c1-27-22(26)16-8-9-17-18(14-16)25-12-5-11-24-13-10-23-21(24)20(25)19(17)15-6-3-2-4-7-15;25-21(26)15-7-8-16-17(13-15)24-11-4-10-23-12-9-22-20(23)19(24)18(16)14-5-2-1-3-6-14;;/h8-10,13-15H,2-7,11-12H2,1H3;7-9,12-14H,1-6,10-11H2,(H,25,26);;1H2/q;;+1;/p-1.

What are the key properties of sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide?

sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide has a molecular weight of 752.89 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid;methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate;hydroxide is sourced from PubChem (CID 157251795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).