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

C26H23N5O4 — CID 10276860

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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)CN1CCn1cccn1
InChIInChI=1S/C26H23N5O4/c32-23-14-29(10-11-30-9-3-8-27-30)26(33)20-13-18-17-4-1-2-5-19(17)28-24(18)25(31(20)23)16-6-7-21-22(12-16)35-15-34-21/h1-9,12,20,25,28H,10-11,13-15H2/t20-,25-/m1/s1
InChIKeyHWKQMTPZQRPIKL-CJFMBICVSA-N
MW469.50 g/mol
LogP2.48
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 10276860) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID10276860
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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)CN1CCn1cccn1
InChIInChI=1S/C26H23N5O4/c32-23-14-29(10-11-30-9-3-8-27-30)26(33)20-13-18-17-4-1-2-5-19(17)28-24(18)25(31(20)23)16-6-7-21-22(12-16)35-15-34-21/h1-9,12,20,25,28H,10-11,13-15H2/t20-,25-/m1/s1
InChIKeyHWKQMTPZQRPIKL-CJFMBICVSA-N
XLogP2.48
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 10276860) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-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)CN1CCn1cccn1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is HWKQMTPZQRPIKL-CJFMBICVSA-N. The full InChI is InChI=1S/C26H23N5O4/c32-23-14-29(10-11-30-9-3-8-27-30)26(33)20-13-18-17-4-1-2-5-19(17)28-24(18)25(31(20)23)16-6-7-21-22(12-16)35-15-34-21/h1-9,12,20,25,28H,10-11,13-15H2/t20-,25-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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-(2-pyrazol-1-ylethyl)-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 469.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(2-pyrazol-1-ylethyl)-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 10276860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).