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

C25H21N5O4 — CID 70683122

IUPAC(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(-c5ccn[nH]5)cc4c3C[C@@H]2C1=O
InChIInChI=1S/C25H21N5O4/c1-29-11-22(31)30-19(25(29)32)10-16-15-8-13(17-6-7-26-28-17)2-4-18(15)27-23(16)24(30)14-3-5-20-21(9-14)34-12-33-20/h2-9,19,24,27H,10-12H2,1H3,(H,26,28)/t19-,24+/m1/s1
InChIKeyYFIFNDGDYJQJRH-DVECYGJZSA-N
MW455.47 g/mol
LogP2.60
Rot. Bonds2

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

(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 70683122) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID70683122
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(-c5ccn[nH]5)cc4c3C[C@@H]2C1=O
InChIInChI=1S/C25H21N5O4/c1-29-11-22(31)30-19(25(29)32)10-16-15-8-13(17-6-7-26-28-17)2-4-18(15)27-23(16)24(30)14-3-5-20-21(9-14)34-12-33-20/h2-9,19,24,27H,10-12H2,1H3,(H,26,28)/t19-,24+/m1/s1
InChIKeyYFIFNDGDYJQJRH-DVECYGJZSA-N
XLogP2.60
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 70683122) is (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(-c5ccn[nH]5)cc4c3C[C@@H]2C1=O.
What is the InChIKey of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 YFIFNDGDYJQJRH-DVECYGJZSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-29-11-22(31)30-19(25(29)32)10-16-15-8-13(17-6-7-26-28-17)2-4-18(15)27-23(16)24(30)14-3-5-20-21(9-14)34-12-33-20/h2-9,19,24,27H,10-12H2,1H3,(H,26,28)/t19-,24+/m1/s1.
What are the key properties of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 455.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-13-(1H-pyrazol-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 70683122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).