(1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C24H21N3O9 — CID 102469281

About (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102469281) has the molecular formula C24H21N3O9 and a molecular weight of 495.44 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 102469281
• Molecular Formula: C24H21N3O9
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.13
• IUPAC Name: (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1cc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]42)cc(OC)c1OC
• InChI: InChI=1S/C24H21N3O9/c1-32-13-8-10(9-14(33-2)19(13)34-3)18-17-20-15-16(21(35-20)22(17)36-25-18)24(29)26(23(15)28)11-4-6-12(7-5-11)27(30)31/h4-9,15-17,20-22H,1-3H3/t15-,16+,17-,20-,21+,22-/m1/s1
• InChIKey: QDYYCGNIDBSWOM-AZNOEYCNSA-N
• XLogP: 1.93
• TPSA: 139.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102469281) is (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1cc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]42)cc(OC)c1OC.

What is the InChIKey of (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is QDYYCGNIDBSWOM-AZNOEYCNSA-N. The full InChI is InChI=1S/C24H21N3O9/c1-32-13-8-10(9-14(33-2)19(13)34-3)18-17-20-15-16(21(35-20)22(17)36-25-18)24(29)26(23(15)28)11-4-6-12(7-5-11)27(30)31/h4-9,15-17,20-22H,1-3H3/t15-,16+,17-,20-,21+,22-/m1/s1.

What are the key properties of (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 495.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102469281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).