2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione

C17H19N3O2 — CID 67860808

IUPAC2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCCCCc1cnc[nH]1
InChIInChI=1S/C17H19N3O2/c21-16-10-13-6-3-4-8-15(13)17(22)20(16)9-5-1-2-7-14-11-18-12-19-14/h3-4,6,8,11-12H,1-2,5,7,9-10H2,(H,18,19)
InChIKeyNWMKCEFRNPHTHS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.35
Rot. Bonds6

About 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione

2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione (PubChem CID 67860808) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione
PubChem CID67860808
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCCCCc1cnc[nH]1
InChIInChI=1S/C17H19N3O2/c21-16-10-13-6-3-4-8-15(13)17(22)20(16)9-5-1-2-7-14-11-18-12-19-14/h3-4,6,8,11-12H,1-2,5,7,9-10H2,(H,18,19)
InChIKeyNWMKCEFRNPHTHS-UHFFFAOYSA-N
XLogP2.35
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
CID 163466681
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350
5-(10-pyrrolidin-1-yldecyl)-1H-imidazole
CID 11231249
2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 60975233
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione (CID 67860808) is 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CCCCCc1cnc[nH]1.
What is the InChIKey of 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NWMKCEFRNPHTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16-10-13-6-3-4-8-15(13)17(22)20(16)9-5-1-2-7-14-11-18-12-19-14/h3-4,6,8,11-12H,1-2,5,7,9-10H2,(H,18,19).
What are the key properties of 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione?
2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione has a molecular weight of 297.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 67860808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).