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

C35H36N4O6 — CID 69187229

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1
InChIInChI=1S/C35H36N4O6/c1-42-14-15-43-25-9-6-22(7-10-25)18-37-13-12-24(19-37)38-20-32(40)39-29(35(38)41)17-27-26-4-2-3-5-28(26)36-33(27)34(39)23-8-11-30-31(16-23)45-21-44-30/h2-11,16,24,29,34,36H,12-15,17-21H2,1H3/t24-,29-,34-/m1/s1
InChIKeyCLAISSZTXHEAIQ-WRGSITHXSA-N
MW608.70 g/mol
LogP3.88
Rot. Bonds8

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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 69187229) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID69187229
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1
InChIInChI=1S/C35H36N4O6/c1-42-14-15-43-25-9-6-22(7-10-25)18-37-13-12-24(19-37)38-20-32(40)39-29(35(38)41)17-27-26-4-2-3-5-28(26)36-33(27)34(39)23-8-11-30-31(16-23)45-21-44-30/h2-11,16,24,29,34,36H,12-15,17-21H2,1H3/t24-,29-,34-/m1/s1
InChIKeyCLAISSZTXHEAIQ-WRGSITHXSA-N
XLogP3.88
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 69187229) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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[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)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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 CLAISSZTXHEAIQ-WRGSITHXSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-42-14-15-43-25-9-6-22(7-10-25)18-37-13-12-24(19-37)38-20-32(40)39-29(35(38)41)17-27-26-4-2-3-5-28(26)36-33(27)34(39)23-8-11-30-31(16-23)45-21-44-30/h2-11,16,24,29,34,36H,12-15,17-21H2,1H3/t24-,29-,34-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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 608.70 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-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 69187229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).