[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone

C25H32N4O3 — CID 136873029

IUPAC[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(26-15-17-8-6-7-9-20(17)27-23)12-13-29(16-25)22(30)19-11-10-18(31-4)14-21(19)32-5/h6-11,14,26H,12-13,15-16H2,1-5H3,(H,27,28)/t25-/m0/s1
InChIKeyBEYWDYSQAOOAJC-VWLOTQADSA-N
MW436.56 g/mol
LogP3.70
Rot. Bonds3

About [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone

[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 136873029) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID136873029
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(26-15-17-8-6-7-9-20(17)27-23)12-13-29(16-25)22(30)19-11-10-18(31-4)14-21(19)32-5/h6-11,14,26H,12-13,15-16H2,1-5H3,(H,27,28)/t25-/m0/s1
InChIKeyBEYWDYSQAOOAJC-VWLOTQADSA-N
XLogP3.70
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136872794
(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
CID 136666905
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 136873065
(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872922
(3R)-1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103581
1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176938
(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136666849
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136675129
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone (CID 136873029) is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1.
What is the InChIKey of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is BEYWDYSQAOOAJC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(26-15-17-8-6-7-9-20(17)27-23)12-13-29(16-25)22(30)19-11-10-18(31-4)14-21(19)32-5/h6-11,14,26H,12-13,15-16H2,1-5H3,(H,27,28)/t25-/m0/s1.
What are the key properties of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 436.56 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 136873029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).