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

C22H30N4O2 — CID 91915594

IUPAC2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C
InChIInChI=1S/C22H30N4O2/c1-17(2)14-25-15-18-6-4-5-7-19(18)26-13-10-23-21(26)22(25)8-11-24(12-9-22)20(27)16-28-3/h4-7,10,13,17H,8-9,11-12,14-16H2,1-3H3
InChIKeyALGCPYUJWGJFKO-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.81
Rot. Bonds4

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

2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone (PubChem CID 91915594) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone
PubChem CID91915594
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C
InChIInChI=1S/C22H30N4O2/c1-17(2)14-25-15-18-6-4-5-7-19(18)26-13-10-23-21(26)22(25)8-11-24(12-9-22)20(27)16-28-3/h4-7,10,13,17H,8-9,11-12,14-16H2,1-3H3
InChIKeyALGCPYUJWGJFKO-UHFFFAOYSA-N
XLogP2.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone (CID 91915594) is 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone is COCC(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2CC(C)C.
What is the InChIKey of 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone?
The InChIKey is ALGCPYUJWGJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(2)14-25-15-18-6-4-5-7-19(18)26-13-10-23-21(26)22(25)8-11-24(12-9-22)20(27)16-28-3/h4-7,10,13,17H,8-9,11-12,14-16H2,1-3H3.
What are the key properties of 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone?
2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 91915594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).