4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione

C23H16N4O2 — CID 11717844

IUPAC4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
SMILESO=C1c2c(c3c4ccccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C23H16N4O2/c28-22-19-14-5-1-2-6-15(14)21-18(16-7-3-4-8-17(16)26-21)20(19)23(29)27(22)10-9-13-11-24-12-25-13/h1-8,11-12,26H,9-10H2,(H,24,25)
InChIKeyYTRDDWBIOHPYHC-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.04
Rot. Bonds3

About 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione

4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione (PubChem CID 11717844) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
PubChem CID11717844
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC Name4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
SMILESO=C1c2c(c3c4ccccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C23H16N4O2/c28-22-19-14-5-1-2-6-15(14)21-18(16-7-3-4-8-17(16)26-21)20(19)23(29)27(22)10-9-13-11-24-12-25-13/h1-8,11-12,26H,9-10H2,(H,24,25)
InChIKeyYTRDDWBIOHPYHC-UHFFFAOYSA-N
XLogP4.04
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione?
The IUPAC name of 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione (CID 11717844) is 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione.
What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione?
The canonical SMILES for 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione is O=C1c2c(c3c4ccccc4[nH]c3c3ccccc23)C(=O)N1CCc1cnc[nH]1.
What is the InChIKey of 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione?
The InChIKey is YTRDDWBIOHPYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c28-22-19-14-5-1-2-6-15(14)21-18(16-7-3-4-8-17(16)26-21)20(19)23(29)27(22)10-9-13-11-24-12-25-13/h1-8,11-12,26H,9-10H2,(H,24,25).
What are the key properties of 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione?
4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione has a molecular weight of 380.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-yl)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione is sourced from PubChem (CID 11717844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).