23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

C26H28N6O4S — CID 170004171

About 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (PubChem CID 170004171) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.

Molecular Properties

• Compound Name: 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
• PubChem CID: 170004171
• Molecular Formula: C26H28N6O4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
• SMILES: O=C1NCCCCOCc2cc(cc(N3CCSCC3)c2)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
• InChI: InChI=1S/C26H28N6O4S/c33-25-19-3-4-22(24(15-19)32(34)35)23-5-7-28-26(30-23)29-20-13-18(17-36-10-2-1-6-27-25)14-21(16-20)31-8-11-37-12-9-31/h3-5,7,13-16H,1-2,6,8-12,17H2,(H,27,33)(H,28,29,30)
• InChIKey: CNYQUGKGTXLRPA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The IUPAC name of 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (CID 170004171) is 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.

What is the SMILES notation for 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The canonical SMILES for 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is O=C1NCCCCOCc2cc(cc(N3CCSCC3)c2)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-].

What is the InChIKey of 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The InChIKey is CNYQUGKGTXLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c33-25-19-3-4-22(24(15-19)32(34)35)23-5-7-28-26(30-23)29-20-13-18(17-36-10-2-1-6-27-25)14-21(16-20)31-8-11-37-12-9-31/h3-5,7,13-16H,1-2,6,8-12,17H2,(H,27,33)(H,28,29,30).

What are the key properties of 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one has a molecular weight of 520.62 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23-nitro-10-thiomorpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is sourced from PubChem (CID 170004171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).