2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid

C21H29N3O5 — CID 155089796

About 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid

2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 155089796) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
• PubChem CID: 155089796
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(C(C)(C)C(=O)O)cc3)CC2C1
• InChI: InChI=1S/C21H29N3O5/c1-20(2,3)29-19(28)22-10-11-23-16(12-22)13-24(18(23)27)15-8-6-14(7-9-15)21(4,5)17(25)26/h6-9,16H,10-13H2,1-5H3,(H,25,26)
• InChIKey: MHURKBLNHDDCQI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid (CID 155089796) is 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(C(C)(C)C(=O)O)cc3)CC2C1.

What is the InChIKey of 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The InChIKey is MHURKBLNHDDCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-20(2,3)29-19(28)22-10-11-23-16(12-22)13-24(18(23)27)15-8-6-14(7-9-15)21(4,5)17(25)26/h6-9,16H,10-13H2,1-5H3,(H,25,26).

What are the key properties of 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 155089796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).