methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

C22H22N2O5S — CID 58679065

About methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (PubChem CID 58679065) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
• PubChem CID: 58679065
• Molecular Formula: C22H22N2O5S
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.12
• IUPAC Name: methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
• SMILES: COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CCOc2c-1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C22H22N2O5S/c1-28-22(25)17-12-16-21(30-17)18(13-6-3-2-4-7-13)19-14-8-5-9-15(24(26)27)20(14)29-11-10-23(16)19/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3
• InChIKey: PEBXCYZCBATOPU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?

The IUPAC name of methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (CID 58679065) is methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.

What is the SMILES notation for methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?

The canonical SMILES for methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CCOc2c-1cccc2[N+](=O)[O-].

What is the InChIKey of methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?

The InChIKey is PEBXCYZCBATOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-28-22(25)17-12-16-21(30-17)18(13-6-3-2-4-7-13)19-14-8-5-9-15(24(26)27)20(14)29-11-10-23(16)19/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3.

What are the key properties of methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?

methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is sourced from PubChem (CID 58679065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).