N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C20H17N3O4 — CID 3585487

IUPACN-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17N3O4/c1-12-15(20(26)22-7-4-9-23-10-8-21-11-23)16-17(24)13-5-2-3-6-14(13)18(25)19(16)27-12/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,26)
InChIKeyYIRWPEPEHAEFKN-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.38
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 3585487) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID3585487
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17N3O4/c1-12-15(20(26)22-7-4-9-23-10-8-21-11-23)16-17(24)13-5-2-3-6-14(13)18(25)19(16)27-12/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,26)
InChIKeyYIRWPEPEHAEFKN-UHFFFAOYSA-N
XLogP2.38
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 3585487) is N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCCCn1ccnc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is YIRWPEPEHAEFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-15(20(26)22-7-4-9-23-10-8-21-11-23)16-17(24)13-5-2-3-6-14(13)18(25)19(16)27-12/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 3585487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).