(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C31H28N6O3 — CID 56955195

About (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 56955195) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 56955195
• Molecular Formula: C31H28N6O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22
• IUPAC Name: (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4nonc4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C31H28N6O3/c38-28-18-36(21-12-13-35(17-21)16-19-6-2-1-3-7-19)31(39)27-15-23-22-8-4-5-9-24(22)32-29(23)30(37(27)28)20-10-11-25-26(14-20)34-40-33-25/h1-11,14,21,27,30,32H,12-13,15-18H2/t21-,27-,30-/m1/s1
• InChIKey: KNLDUAWIPCRXMQ-AQEANLGOSA-N
• XLogP: 3.66
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 56955195) is (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4nonc4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1.

What is the InChIKey of (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is KNLDUAWIPCRXMQ-AQEANLGOSA-N. The full InChI is InChI=1S/C31H28N6O3/c38-28-18-36(21-12-13-35(17-21)16-19-6-2-1-3-7-19)31(39)27-15-23-22-8-4-5-9-24(22)32-29(23)30(37(27)28)20-10-11-25-26(14-20)34-40-33-25/h1-11,14,21,27,30,32H,12-13,15-18H2/t21-,27-,30-/m1/s1.

What are the key properties of (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 532.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 56955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).