(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H35N5O6 — CID 131949580

About (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131949580) has the molecular formula C33H35N5O6 and a molecular weight of 597.67 g/mol. Its IUPAC name is (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131949580
• Molecular Formula: C33H35N5O6
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.26
• IUPAC Name: (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)Cn3ncc4ccccc43)CC[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C33H35N5O6/c1-42-26-15-24-16-27(17-26)44-25-8-4-6-22(14-25)21-43-30-11-13-37(19-28(30)36-31(39)10-5-12-34-33(24)41)32(40)20-38-29-9-3-2-7-23(29)18-35-38/h2-4,6-9,14-18,28,30H,5,10-13,19-21H2,1H3,(H,34,41)(H,36,39)/t28-,30-/m0/s1
• InChIKey: UDPBMLWCADLQSV-JDXGNMNLSA-N
• XLogP: 3.66
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131949580) is (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)Cn3ncc4ccccc43)CC[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is UDPBMLWCADLQSV-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35N5O6/c1-42-26-15-24-16-27(17-26)44-25-8-4-6-22(14-25)21-43-30-11-13-37(19-28(30)36-31(39)10-5-12-34-33(24)41)32(40)20-38-29-9-3-2-7-23(29)18-35-38/h2-4,6-9,14-18,28,30H,5,10-13,19-21H2,1H3,(H,34,41)(H,36,39)/t28-,30-/m0/s1.

What are the key properties of (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 597.67 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131949580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).