(19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate

C27H24N4O9 — CID 174405280

About (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate

(19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate (PubChem CID 174405280) has the molecular formula C27H24N4O9 and a molecular weight of 548.51 g/mol. Its IUPAC name is (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate.

Molecular Properties

• Compound Name: (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate
• PubChem CID: 174405280
• Molecular Formula: C27H24N4O9
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.15
• IUPAC Name: (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate
• SMILES: CCC1(OC(=O)C2CCCCC2)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
• InChI: InChI=1S/C27H24N4O9/c1-2-27(40-25(33)14-7-4-3-5-8-14)20-17(13-39-26(27)34)24(32)29-12-15-11-16-18(9-6-10-19(16)30(35)36)28-21(15)23(29)22(20)31(37)38/h6,9-11,14H,2-5,7-8,12-13H2,1H3
• InChIKey: PNPWGWKVBUVMJD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 173.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate?

The IUPAC name of (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate (CID 174405280) is (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate.

What is the SMILES notation for (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate?

The canonical SMILES for (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate is CCC1(OC(=O)C2CCCCC2)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.

What is the InChIKey of (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate?

The InChIKey is PNPWGWKVBUVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O9/c1-2-27(40-25(33)14-7-4-3-5-8-14)20-17(13-39-26(27)34)24(32)29-12-15-11-16-18(9-6-10-19(16)30(35)36)28-21(15)23(29)22(20)31(37)38/h6,9-11,14H,2-5,7-8,12-13H2,1H3.

What are the key properties of (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate?

(19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate has a molecular weight of 548.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (19-ethyl-8,21-dinitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) cyclohexanecarboxylate is sourced from PubChem (CID 174405280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).