(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C37H40N4O8 — CID 24954393

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24954393) has the molecular formula C37H40N4O8 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 24954393
• Molecular Formula: C37H40N4O8
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.28
• IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: COCCOc1ccc(CN2CC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1OCCOC
• InChI: InChI=1S/C37H40N4O8/c1-44-11-13-46-30-9-7-23(15-32(30)47-14-12-45-2)18-39-19-25(20-39)40-21-34(42)41-29(37(40)43)17-27-26-5-3-4-6-28(26)38-35(27)36(41)24-8-10-31-33(16-24)49-22-48-31/h3-10,15-16,25,29,36,38H,11-14,17-22H2,1-2H3/t29-,36-/m1/s1
• InChIKey: ZTGKPADJBHOMPY-JQMWFGOGSA-N
• XLogP: 3.52
• TPSA: 115.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24954393) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COCCOc1ccc(CN2CC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1OCCOC.

What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is ZTGKPADJBHOMPY-JQMWFGOGSA-N. The full InChI is InChI=1S/C37H40N4O8/c1-44-11-13-46-30-9-7-23(15-32(30)47-14-12-45-2)18-39-19-25(20-39)40-21-34(42)41-29(37(40)43)17-27-26-5-3-4-6-28(26)38-35(27)36(41)24-8-10-31-33(16-24)49-22-48-31/h3-10,15-16,25,29,36,38H,11-14,17-22H2,1-2H3/t29-,36-/m1/s1.

What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 668.75 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 24954393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).