9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

C32H33N5O6 — CID 170506399

About 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (PubChem CID 170506399) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

Molecular Properties

• Compound Name: 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• PubChem CID: 170506399
• Molecular Formula: C32H33N5O6
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.24
• IUPAC Name: 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• SMILES: COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CCCc1nc(-c2cccnc2)no1)CC3
• InChI: InChI=1S/C32H33N5O6/c1-40-26-18-25-21-11-14-37(30(39)10-3-9-29-35-32(36-43-29)23-7-4-12-33-19-23)31(25)22-6-2-8-24(16-22)41-15-5-13-34-28(38)20-42-27(26)17-21/h2,4,6-8,12,16-19,31H,3,5,9-11,13-15,20H2,1H3,(H,34,38)
• InChIKey: IOYRVEMLUYANAP-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 128.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The IUPAC name of 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (CID 170506399) is 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

What is the SMILES notation for 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The canonical SMILES for 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CCCc1nc(-c2cccnc2)no1)CC3.

What is the InChIKey of 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The InChIKey is IOYRVEMLUYANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-40-26-18-25-21-11-14-37(30(39)10-3-9-29-35-32(36-43-29)23-7-4-12-33-19-23)31(25)22-6-2-8-24(16-22)41-15-5-13-34-28(38)20-42-27(26)17-21/h2,4,6-8,12,16-19,31H,3,5,9-11,13-15,20H2,1H3,(H,34,38).

What are the key properties of 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one has a molecular weight of 583.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is sourced from PubChem (CID 170506399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).