(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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

C39H43N5O6 — CID 71104187

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCOCC3)cc2)C1
InChIInChI=1S/C39H43N5O6/c45-36-24-43(28-12-14-42(23-28)22-26-6-9-29(10-7-26)48-17-3-13-41-15-18-47-19-16-41)39(46)33-21-31-30-4-1-2-5-32(30)40-37(31)38(44(33)36)27-8-11-34-35(20-27)50-25-49-34/h1-2,4-11,20,28,33,38,40H,3,12-19,21-25H2/t28-,33-,38-/m1/s1
InChIKeyUNXNZHUVLJCUMW-WODUTCOMSA-N
MW677.80 g/mol
LogP3.96
Rot. Bonds9

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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 71104187) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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 CID71104187
Molecular FormulaC39H43N5O6
Molecular Weight677.80 g/mol
Exact Mass677.32
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCOCC3)cc2)C1
InChIInChI=1S/C39H43N5O6/c45-36-24-43(28-12-14-42(23-28)22-26-6-9-29(10-7-26)48-17-3-13-41-15-18-47-19-16-41)39(46)33-21-31-30-4-1-2-5-32(30)40-37(31)38(44(33)36)27-8-11-34-35(20-27)50-25-49-34/h1-2,4-11,20,28,33,38,40H,3,12-19,21-25H2/t28-,33-,38-/m1/s1
InChIKeyUNXNZHUVLJCUMW-WODUTCOMSA-N
XLogP3.96
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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 71104187) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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 O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCOCC3)cc2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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 UNXNZHUVLJCUMW-WODUTCOMSA-N. The full InChI is InChI=1S/C39H43N5O6/c45-36-24-43(28-12-14-42(23-28)22-26-6-9-29(10-7-26)48-17-3-13-41-15-18-47-19-16-41)39(46)33-21-31-30-4-1-2-5-32(30)40-37(31)38(44(33)36)27-8-11-34-35(20-27)50-25-49-34/h1-2,4-11,20,28,33,38,40H,3,12-19,21-25H2/t28-,33-,38-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)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 677.80 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-morpholin-4-ylpropoxy)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 71104187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).