(3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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

C36H42N4O8 — CID 170502531

About (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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 170502531) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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: 170502531
• Molecular Formula: C36H42N4O8
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.30
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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)c3ccc(N4CCOCC4)cc3)CC[C@@H]1O2
• InChI: InChI=1S/C36H42N4O8/c1-44-31-11-3-24-4-12-34(41)37-21-26-7-10-28(20-32(26)45-2)48-30-13-14-40(22-29(30)38-35(42)23-47-33(31)19-24)36(43)25-5-8-27(9-6-25)39-15-17-46-18-16-39/h3,5-11,19-20,29-30H,4,12-18,21-23H2,1-2H3,(H,37,41)(H,38,42)/t29-,30+/m1/s1
• InChIKey: PTZYUDFJGGSQMW-IHLOFXLRSA-N
• XLogP: 2.96
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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 170502531) is (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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)c3ccc(N4CCOCC4)cc3)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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 PTZYUDFJGGSQMW-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H42N4O8/c1-44-31-11-3-24-4-12-34(41)37-21-26-7-10-28(20-32(26)45-2)48-30-13-14-40(22-29(30)38-35(42)23-47-33(31)19-24)36(43)25-5-8-27(9-6-25)39-15-17-46-18-16-39/h3,5-11,19-20,29-30H,4,12-18,21-23H2,1-2H3,(H,37,41)(H,38,42)/t29-,30+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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-morpholin-4-ylbenzoyl)-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 658.75 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-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 170502531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).