(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone

C22H26N6O — CID 91905782

IUPAC(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C
InChIInChI=1S/C22H26N6O/c1-3-28-19(8-11-24-28)20(29)26-13-9-22(10-14-26)21-23-12-15-27(21)18-7-5-4-6-17(18)16-25(22)2/h4-8,11-12,15H,3,9-10,13-14,16H2,1-2H3
InChIKeyYOJATSUJGWPCMZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.67
Rot. Bonds2

About (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone

(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone (PubChem CID 91905782) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone
PubChem CID91905782
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C
InChIInChI=1S/C22H26N6O/c1-3-28-19(8-11-24-28)20(29)26-13-9-22(10-14-26)21-23-12-15-27(21)18-7-5-4-6-17(18)16-25(22)2/h4-8,11-12,15H,3,9-10,13-14,16H2,1-2H3
InChIKeyYOJATSUJGWPCMZ-UHFFFAOYSA-N
XLogP2.67
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone (CID 91905782) is (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone is CCn1nccc1C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C.
What is the InChIKey of (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is YOJATSUJGWPCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-3-28-19(8-11-24-28)20(29)26-13-9-22(10-14-26)21-23-12-15-27(21)18-7-5-4-6-17(18)16-25(22)2/h4-8,11-12,15H,3,9-10,13-14,16H2,1-2H3.
What are the key properties of (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone?
(2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 390.49 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrazol-3-yl)-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 91905782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).