18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione

C23H16N4O3 — CID 11668397

IUPAC18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
SMILESO=C1c2c(c3c4cc(O)ccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C23H16N4O3/c28-13-5-6-17-16(9-13)18-20-19(14-3-1-2-4-15(14)21(18)26-17)22(29)27(23(20)30)8-7-12-10-24-11-25-12/h1-6,9-11,26,28H,7-8H2,(H,24,25)
InChIKeyPRBVEWSZTJQROD-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.74
Rot. Bonds3

About 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione

18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione (PubChem CID 11668397) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione.

Molecular Properties

Compound Name18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
PubChem CID11668397
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
SMILESO=C1c2c(c3c4cc(O)ccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C23H16N4O3/c28-13-5-6-17-16(9-13)18-20-19(14-3-1-2-4-15(14)21(18)26-17)22(29)27(23(20)30)8-7-12-10-24-11-25-12/h1-6,9-11,26,28H,7-8H2,(H,24,25)
InChIKeyPRBVEWSZTJQROD-UHFFFAOYSA-N
XLogP3.74
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The IUPAC name of 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione (CID 11668397) is 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione.
What is the SMILES notation for 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The canonical SMILES for 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione is O=C1c2c(c3c4cc(O)ccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1.
What is the InChIKey of 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The InChIKey is PRBVEWSZTJQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c28-13-5-6-17-16(9-13)18-20-19(14-3-1-2-4-15(14)21(18)26-17)22(29)27(23(20)30)8-7-12-10-24-11-25-12/h1-6,9-11,26,28H,7-8H2,(H,24,25).
What are the key properties of 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione has a molecular weight of 396.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione is sourced from PubChem (CID 11668397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).