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

C40H47N5O8 — CID 24951556

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

(2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24951556) has the molecular formula C40H47N5O8 and a molecular weight of 725.84 g/mol. Its IUPAC name is (2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 24951556
• Molecular Formula: C40H47N5O8
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.34
• IUPAC Name: (2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: NCCOCCOCCOCCOc1ccc(CN2CC[C@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1
• InChI: InChI=1S/C40H47N5O8/c41-12-14-48-15-16-49-17-18-50-19-20-51-30-8-5-27(6-9-30)23-43-13-11-29(24-43)44-25-37(46)45-34(40(44)47)22-32-31-3-1-2-4-33(31)42-38(32)39(45)28-7-10-35-36(21-28)53-26-52-35/h1-10,21,29,34,39,42H,11-20,22-26,41H2/t29-,34+,39+/m0/s1
• InChIKey: GLZJSEGZZAJLFE-QMTNFYOHSA-N
• XLogP: 3.24
• TPSA: 141.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24951556) is (2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is NCCOCCOCCOCCOc1ccc(CN2CC[C@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1.

What is the InChIKey of (2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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 GLZJSEGZZAJLFE-QMTNFYOHSA-N. The full InChI is InChI=1S/C40H47N5O8/c41-12-14-48-15-16-49-17-18-50-19-20-51-30-8-5-27(6-9-30)23-43-13-11-29(24-43)44-25-37(46)45-34(40(44)47)22-32-31-3-1-2-4-33(31)42-38(32)39(45)28-7-10-35-36(21-28)53-26-52-35/h1-10,21,29,34,39,42H,11-20,22-26,41H2/t29-,34+,39+/m0/s1.

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

(2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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 725.84 g/mol, XLogP of 3.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-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 24951556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).