1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one

C21H31BrN4O4 — CID 170187249

About 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one

1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one (PubChem CID 170187249) has the molecular formula C21H31BrN4O4 and a molecular weight of 483.41 g/mol. Its IUPAC name is 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
• PubChem CID: 170187249
• Molecular Formula: C21H31BrN4O4
• Molecular Weight: 483.41 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
• SMILES: C[C@@H]1CN(C(O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)nc(Br)c2c(=O)[nH]1
• InChI: InChI=1S/C21H31BrN4O4/c1-12-9-25(20(28)30-21(2,3)4)10-14(12)15-11-26-16(19(27)23-15)17(22)24-18(26)13-5-7-29-8-6-13/h11-14,20,28H,5-10H2,1-4H3,(H,23,27)/t12-,14-,20?/m1/s1
• InChIKey: BJDQUNQEJKFFHW-ODMUOTMDSA-N
• XLogP: 2.81
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one?

The IUPAC name of 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one (CID 170187249) is 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one.

What is the SMILES notation for 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one?

The canonical SMILES for 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one is C[C@@H]1CN(C(O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)nc(Br)c2c(=O)[nH]1.

What is the InChIKey of 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one?

The InChIKey is BJDQUNQEJKFFHW-ODMUOTMDSA-N. The full InChI is InChI=1S/C21H31BrN4O4/c1-12-9-25(20(28)30-21(2,3)4)10-14(12)15-11-26-16(19(27)23-15)17(22)24-18(26)13-5-7-29-8-6-13/h11-14,20,28H,5-10H2,1-4H3,(H,23,27)/t12-,14-,20?/m1/s1.

What are the key properties of 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one?

1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one has a molecular weight of 483.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one is sourced from PubChem (CID 170187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).