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

C25H32N6O — CID 91915590

IUPAC(1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3CC(C)C)n1
InChIInChI=1S/C25H32N6O/c1-4-30-13-9-21(27-30)23(32)28-14-10-25(11-15-28)24-26-12-16-31(24)22-8-6-5-7-20(22)18-29(25)17-19(2)3/h5-9,12-13,16,19H,4,10-11,14-15,17-18H2,1-3H3
InChIKeyDARTWVNENZQNIH-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.69
Rot. Bonds4

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

(1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone (PubChem CID 91915590) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
PubChem CID91915590
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name(1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3CC(C)C)n1
InChIInChI=1S/C25H32N6O/c1-4-30-13-9-21(27-30)23(32)28-14-10-25(11-15-28)24-26-12-16-31(24)22-8-6-5-7-20(22)18-29(25)17-19(2)3/h5-9,12-13,16,19H,4,10-11,14-15,17-18H2,1-3H3
InChIKeyDARTWVNENZQNIH-UHFFFAOYSA-N
XLogP3.69
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone (CID 91915590) is (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone is CCn1ccc(C(=O)N2CCC3(CC2)c2nccn2-c2ccccc2CN3CC(C)C)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is DARTWVNENZQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-4-30-13-9-21(27-30)23(32)28-14-10-25(11-15-28)24-26-12-16-31(24)22-8-6-5-7-20(22)18-29(25)17-19(2)3/h5-9,12-13,16,19H,4,10-11,14-15,17-18H2,1-3H3.
What are the key properties of (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
(1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 432.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 91915590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).