tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

C25H25N5O6 — CID 91168790

About tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 91168790) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 91168790
• Molecular Formula: C25H25N5O6
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.18
• IUPAC Name: tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: COc1ccc2cn(C[C@@]3(c4cc5ncccc5n4C(=O)OC(C)(C)C)NC(=O)NC3=O)c(O)c2c1
• InChI: InChI=1S/C25H25N5O6/c1-24(2,3)36-23(34)30-18-6-5-9-26-17(18)11-19(30)25(21(32)27-22(33)28-25)13-29-12-14-7-8-15(35-4)10-16(14)20(29)31/h5-12,31H,13H2,1-4H3,(H2,27,28,32,33)/t25-/m0/s1
• InChIKey: MSPRQBXIZNDSRW-VWLOTQADSA-N
• XLogP: 3.22
• TPSA: 136.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 91168790) is tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is COc1ccc2cn(C[C@@]3(c4cc5ncccc5n4C(=O)OC(C)(C)C)NC(=O)NC3=O)c(O)c2c1.

What is the InChIKey of tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is MSPRQBXIZNDSRW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-24(2,3)36-23(34)30-18-6-5-9-26-17(18)11-19(30)25(21(32)27-22(33)28-25)13-29-12-14-7-8-15(35-4)10-16(14)20(29)31/h5-12,31H,13H2,1-4H3,(H2,27,28,32,33)/t25-/m0/s1.

What are the key properties of tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4S)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 91168790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).