7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one

C30H24N6O — CID 71027325

IUPAC7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(CCCNc3ccccc3-c3nc4ccccc4[nH]3)c3ccccc3n2c2ccccc12
InChIInChI=1S/C30H24N6O/c37-29-21-11-2-6-15-25(21)36-27-17-8-7-16-26(27)35(30(36)34-29)19-9-18-31-22-12-3-1-10-20(22)28-32-23-13-4-5-14-24(23)33-28/h1-8,10-17,31H,9,18-19H2,(H,32,33)
InChIKeyDCIGPHGXZUUMGN-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.85
Rot. Bonds6

About 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one

7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one (PubChem CID 71027325) has the molecular formula C30H24N6O and a molecular weight of 484.56 g/mol. Its IUPAC name is 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one
PubChem CID71027325
Molecular FormulaC30H24N6O
Molecular Weight484.56 g/mol
Exact Mass484.20
IUPAC Name7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(CCCNc3ccccc3-c3nc4ccccc4[nH]3)c3ccccc3n2c2ccccc12
InChIInChI=1S/C30H24N6O/c37-29-21-11-2-6-15-25(21)36-27-17-8-7-16-26(27)35(30(36)34-29)19-9-18-31-22-12-3-1-10-20(22)28-32-23-13-4-5-14-24(23)33-28/h1-8,10-17,31H,9,18-19H2,(H,32,33)
InChIKeyDCIGPHGXZUUMGN-UHFFFAOYSA-N
XLogP5.85
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one?
The IUPAC name of 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one (CID 71027325) is 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one is O=c1nc2n(CCCNc3ccccc3-c3nc4ccccc4[nH]3)c3ccccc3n2c2ccccc12.
What is the InChIKey of 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one?
The InChIKey is DCIGPHGXZUUMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O/c37-29-21-11-2-6-15-25(21)36-27-17-8-7-16-26(27)35(30(36)34-29)19-9-18-31-22-12-3-1-10-20(22)28-32-23-13-4-5-14-24(23)33-28/h1-8,10-17,31H,9,18-19H2,(H,32,33).
What are the key properties of 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one?
7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one has a molecular weight of 484.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(1H-benzimidazol-2-yl)anilino]propyl]benzimidazolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 71027325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).