3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one

C19H28N4O3 — CID 136666855

IUPAC3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)CCOC)C2
InChIInChI=1S/C19H28N4O3/c1-25-11-7-17(24)23-10-8-19(14-23)18(20-9-12-26-2)22-16-6-4-3-5-15(16)13-21-19/h3-6,21H,7-14H2,1-2H3,(H,20,22)
InChIKeyYIKHUMJQXDRHPP-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.25
Rot. Bonds6

About 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one

3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 136666855) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID136666855
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)CCOC)C2
InChIInChI=1S/C19H28N4O3/c1-25-11-7-17(24)23-10-8-19(14-23)18(20-9-12-26-2)22-16-6-4-3-5-15(16)13-21-19/h3-6,21H,7-14H2,1-2H3,(H,20,22)
InChIKeyYIKHUMJQXDRHPP-UHFFFAOYSA-N
XLogP1.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one (CID 136666855) is 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one is COCC/N=C1\Nc2ccccc2CNC12CCN(C(=O)CCOC)C2.
What is the InChIKey of 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is YIKHUMJQXDRHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-25-11-7-17(24)23-10-8-19(14-23)18(20-9-12-26-2)22-16-6-4-3-5-15(16)13-21-19/h3-6,21H,7-14H2,1-2H3,(H,20,22).
What are the key properties of 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 360.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 136666855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).