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

C33H32N4O4 — CID 24956185

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H32N4O4/c38-30-19-36(23-12-14-35(15-13-23)18-21-6-2-1-3-7-21)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)22-10-11-28-29(16-22)41-20-40-28/h1-11,16,23,27,32,34H,12-15,17-20H2/t27-,32-/m1/s1
InChIKeyKCMQSFXGEVNMCA-WXGMZPBLSA-N
MW548.64 g/mol
LogP4.25
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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-benzylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24956185) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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-benzylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID24956185
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H32N4O4/c38-30-19-36(23-12-14-35(15-13-23)18-21-6-2-1-3-7-21)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)22-10-11-28-29(16-22)41-20-40-28/h1-11,16,23,27,32,34H,12-15,17-20H2/t27-,32-/m1/s1
InChIKeyKCMQSFXGEVNMCA-WXGMZPBLSA-N
XLogP4.25
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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-benzylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24956185) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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-benzylpiperidin-4-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-benzylpiperidin-4-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)CN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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 KCMQSFXGEVNMCA-WXGMZPBLSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-30-19-36(23-12-14-35(15-13-23)18-21-6-2-1-3-7-21)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)22-10-11-28-29(16-22)41-20-40-28/h1-11,16,23,27,32,34H,12-15,17-20H2/t27-,32-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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-benzylpiperidin-4-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 548.64 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-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 24956185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).