(3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

C33H37N3O8 — CID 170503853

About (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

(3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (PubChem CID 170503853) has the molecular formula C33H37N3O8 and a molecular weight of 603.67 g/mol. Its IUPAC name is (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• PubChem CID: 170503853
• Molecular Formula: C33H37N3O8
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.26
• IUPAC Name: (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(Cc3ccc4c(c3)OCCO4)C[C@H]1O2
• InChI: InChI=1S/C33H37N3O8/c1-39-28-15-24-7-6-23(28)16-34-32(37)10-5-21-3-8-26(29(13-21)40-2)43-20-33(38)35-25-18-36(19-31(25)44-24)17-22-4-9-27-30(14-22)42-12-11-41-27/h3-4,6-9,13-15,25,31H,5,10-12,16-20H2,1-2H3,(H,34,37)(H,35,38)/t25-,31-/m1/s1
• InChIKey: FSPWJICDVTULGL-OOWIMERYSA-N
• XLogP: 2.86
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The IUPAC name of (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (CID 170503853) is (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

What is the SMILES notation for (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The canonical SMILES for (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(Cc3ccc4c(c3)OCCO4)C[C@H]1O2.

What is the InChIKey of (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The InChIKey is FSPWJICDVTULGL-OOWIMERYSA-N. The full InChI is InChI=1S/C33H37N3O8/c1-39-28-15-24-7-6-23(28)16-34-32(37)10-5-21-3-8-26(29(13-21)40-2)43-20-33(38)35-25-18-36(19-31(25)44-24)17-22-4-9-27-30(14-22)42-12-11-41-27/h3-4,6-9,13-15,25,31H,5,10-12,16-20H2,1-2H3,(H,34,37)(H,35,38)/t25-,31-/m1/s1.

What are the key properties of (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

(3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione has a molecular weight of 603.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is sourced from PubChem (CID 170503853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).