(1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C31H26N2O7 — CID 125325442

About (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 125325442) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 125325442
• Molecular Formula: C31H26N2O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.17
• IUPAC Name: (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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]4C[C@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H26N2O7/c1-36-23-11-17(7-9-21(23)37-14-16-5-3-2-4-6-16)28-27-19-13-20(29(27)40-32-28)26-25(19)30(34)33(31(26)35)18-8-10-22-24(12-18)39-15-38-22/h2-12,19-20,25-27,29H,13-15H2,1H3/t19-,20+,25-,26+,27-,29-/m1/s1
• InChIKey: UPELNJDSSGZXAB-ZKLROTKASA-N
• XLogP: 4.18
• TPSA: 95.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 125325442) is (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-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]4C[C@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)ccc1OCc1ccccc1.

What is the InChIKey of (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is UPELNJDSSGZXAB-ZKLROTKASA-N. The full InChI is InChI=1S/C31H26N2O7/c1-36-23-11-17(7-9-21(23)37-14-16-5-3-2-4-6-16)28-27-19-13-20(29(27)40-32-28)26-25(19)30(34)33(31(26)35)18-8-10-22-24(12-18)39-15-38-22/h2-12,19-20,25-27,29H,13-15H2,1H3/t19-,20+,25-,26+,27-,29-/m1/s1.

What are the key properties of (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 538.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 125325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).