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

C22H30N6O — CID 136873065

IUPAC[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeySBHBIOXLBPZHNI-QFIPXVFZSA-N
MW394.52 g/mol
LogP2.90
Rot. Bonds2

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

[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 136873065) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
PubChem CID136873065
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeySBHBIOXLBPZHNI-QFIPXVFZSA-N
XLogP2.90
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone (CID 136873065) is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C(C)(C)C.
What is the InChIKey of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is SBHBIOXLBPZHNI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)/t22-/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-ethylpyrazol-3-yl)methanone?
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.90, 2 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-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 136873065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).