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

C26H23N5O4 — CID 10140026

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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)CN1CCc1cnc[nH]1
InChIInChI=1S/C26H23N5O4/c32-23-12-30(8-7-16-11-27-13-28-16)26(33)20-10-18-17-3-1-2-4-19(17)29-24(18)25(31(20)23)15-5-6-21-22(9-15)35-14-34-21/h1-6,9,11,13,20,25,29H,7-8,10,12,14H2,(H,27,28)/t20-,25-/m1/s1
InChIKeyNNBKOONLNZAYEH-CJFMBICVSA-N
MW469.50 g/mol
LogP2.55
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 10140026) 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-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID10140026
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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)CN1CCc1cnc[nH]1
InChIInChI=1S/C26H23N5O4/c32-23-12-30(8-7-16-11-27-13-28-16)26(33)20-10-18-17-3-1-2-4-19(17)29-24(18)25(31(20)23)15-5-6-21-22(9-15)35-14-34-21/h1-6,9,11,13,20,25,29H,7-8,10,12,14H2,(H,27,28)/t20-,25-/m1/s1
InChIKeyNNBKOONLNZAYEH-CJFMBICVSA-N
XLogP2.55
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.55
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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 10140026) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-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)CN1CCc1cnc[nH]1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is NNBKOONLNZAYEH-CJFMBICVSA-N. The full InChI is InChI=1S/C26H23N5O4/c32-23-12-30(8-7-16-11-27-13-28-16)26(33)20-10-18-17-3-1-2-4-19(17)29-24(18)25(31(20)23)15-5-6-21-22(9-15)35-14-34-21/h1-6,9,11,13,20,25,29H,7-8,10,12,14H2,(H,27,28)/t20-,25-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1H-imidazol-5-yl)ethyl]-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-(1H-imidazol-5-yl)ethyl]-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 2.55, 4 rotatable bonds, 2 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-[2-(1H-imidazol-5-yl)ethyl]-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 10140026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).