(3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C36H40N6O8 — CID 170502099

About (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170502099) has the molecular formula C36H40N6O8 and a molecular weight of 684.75 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• PubChem CID: 170502099
• Molecular Formula: C36H40N6O8
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.29
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)CCCc3nc(-c4cccnc4)no3)CC[C@@H]1O2
• InChI: InChI=1S/C36H40N6O8/c1-46-29-12-8-23-9-13-32(43)38-20-24-10-11-26(18-30(24)47-2)49-28-14-16-42(21-27(28)39-33(44)22-48-31(29)17-23)35(45)7-3-6-34-40-36(41-50-34)25-5-4-15-37-19-25/h4-5,8,10-12,15,17-19,27-28H,3,6-7,9,13-14,16,20-22H2,1-2H3,(H,38,43)(H,39,44)/t27-,28+/m1/s1
• InChIKey: OCTZBQYHFUBVJG-IZLXSDGUSA-N
• XLogP: 3.28
• TPSA: 167.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The IUPAC name of (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170502099) is (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)CCCc3nc(-c4cccnc4)no3)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The InChIKey is OCTZBQYHFUBVJG-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H40N6O8/c1-46-29-12-8-23-9-13-32(43)38-20-24-10-11-26(18-30(24)47-2)49-28-14-16-42(21-27(28)39-33(44)22-48-31(29)17-23)35(45)7-3-6-34-40-36(41-50-34)25-5-4-15-37-19-25/h4-5,8,10-12,15,17-19,27-28H,3,6-7,9,13-14,16,20-22H2,1-2H3,(H,38,43)(H,39,44)/t27-,28+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

(3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 684.75 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170502099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).