tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate

C23H30N6O4 — CID 58440981

About tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate

tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate (PubChem CID 58440981) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate
• PubChem CID: 58440981
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate
• SMILES: CN1CCc2cc(N3CCn4nc(NC(=O)NCCC(=O)OC(C)(C)C)cc43)ccc2C1=O
• InChI: InChI=1S/C23H30N6O4/c1-23(2,3)33-20(30)7-9-24-22(32)25-18-14-19-28(11-12-29(19)26-18)16-5-6-17-15(13-16)8-10-27(4)21(17)31/h5-6,13-14H,7-12H2,1-4H3,(H2,24,25,26,32)
• InChIKey: HDFBTXOZYWLMKF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate?

The IUPAC name of tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate (CID 58440981) is tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate?

The canonical SMILES for tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate is CN1CCc2cc(N3CCn4nc(NC(=O)NCCC(=O)OC(C)(C)C)cc43)ccc2C1=O.

What is the InChIKey of tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate?

The InChIKey is HDFBTXOZYWLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-23(2,3)33-20(30)7-9-24-22(32)25-18-14-19-28(11-12-29(19)26-18)16-5-6-17-15(13-16)8-10-27(4)21(17)31/h5-6,13-14H,7-12H2,1-4H3,(H2,24,25,26,32).

What are the key properties of tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate?

tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate has a molecular weight of 454.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate is sourced from PubChem (CID 58440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).