(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone

C21H24N6O — CID 91905759

IUPAC(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)NCc2ccccc2-n2ccnc23)n1
InChIInChI=1S/C21H24N6O/c1-2-26-11-7-17(24-26)19(28)25-12-8-21(9-13-25)20-22-10-14-27(20)18-6-4-3-5-16(18)15-23-21/h3-7,10-11,14,23H,2,8-9,12-13,15H2,1H3
InChIKeyQBPQDUNAPZZUNT-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.32
Rot. Bonds2

About (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone

(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone (PubChem CID 91905759) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone
PubChem CID91905759
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)NCc2ccccc2-n2ccnc23)n1
InChIInChI=1S/C21H24N6O/c1-2-26-11-7-17(24-26)19(28)25-12-8-21(9-13-25)20-22-10-14-27(20)18-6-4-3-5-16(18)15-23-21/h3-7,10-11,14,23H,2,8-9,12-13,15H2,1H3
InChIKeyQBPQDUNAPZZUNT-UHFFFAOYSA-N
XLogP2.32
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone (CID 91905759) is (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone is CCn1ccc(C(=O)N2CCC3(CC2)NCc2ccccc2-n2ccnc23)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone?
The InChIKey is QBPQDUNAPZZUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-2-26-11-7-17(24-26)19(28)25-12-8-21(9-13-25)20-22-10-14-27(20)18-6-4-3-5-16(18)15-23-21/h3-7,10-11,14,23H,2,8-9,12-13,15H2,1H3.
What are the key properties of (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone?
(1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone has a molecular weight of 376.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-spiro[5,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 91905759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).