1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde

C21H19BrN4O2 — CID 178129421

IUPAC1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde
SMILESCn1c2cc(N3CCC(C=O)CC3)ccc2n2c3cccc(Br)c3c(=O)nc12
InChIInChI=1S/C21H19BrN4O2/c1-24-18-11-14(25-9-7-13(12-27)8-10-25)5-6-16(18)26-17-4-2-3-15(22)19(17)20(28)23-21(24)26/h2-6,11-13H,7-10H2,1H3
InChIKeyFHOMQMCDDQDVBZ-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.52
Rot. Bonds2

About 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde

1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde (PubChem CID 178129421) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde
PubChem CID178129421
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde
SMILESCn1c2cc(N3CCC(C=O)CC3)ccc2n2c3cccc(Br)c3c(=O)nc12
InChIInChI=1S/C21H19BrN4O2/c1-24-18-11-14(25-9-7-13(12-27)8-10-25)5-6-16(18)26-17-4-2-3-15(22)19(17)20(28)23-21(24)26/h2-6,11-13H,7-10H2,1H3
InChIKeyFHOMQMCDDQDVBZ-UHFFFAOYSA-N
XLogP3.52
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde (CID 178129421) is 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde is Cn1c2cc(N3CCC(C=O)CC3)ccc2n2c3cccc(Br)c3c(=O)nc12.
What is the InChIKey of 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde?
The InChIKey is FHOMQMCDDQDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-24-18-11-14(25-9-7-13(12-27)8-10-25)5-6-16(18)26-17-4-2-3-15(22)19(17)20(28)23-21(24)26/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde?
1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde has a molecular weight of 439.31 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 178129421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).