tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C29H35N5O6 — CID 155213361

About tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155213361) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 155213361
• Molecular Formula: C29H35N5O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.26
• IUPAC Name: tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CC(C)Oc1ccc(-n2c(C(=O)NNC(=O)Cc3ccccc3)c3n(c2=O)CCN(C(=O)OC(C)(C)C)C3)cc1
• InChI: InChI=1S/C29H35N5O6/c1-19(2)39-22-13-11-21(12-14-22)34-25(26(36)31-30-24(35)17-20-9-7-6-8-10-20)23-18-32(15-16-33(23)27(34)37)28(38)40-29(3,4)5/h6-14,19H,15-18H2,1-5H3,(H,30,35)(H,31,36)
• InChIKey: BIFYVKATDATFFN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155213361) is tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)Oc1ccc(-n2c(C(=O)NNC(=O)Cc3ccccc3)c3n(c2=O)CCN(C(=O)OC(C)(C)C)C3)cc1.

What is the InChIKey of tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is BIFYVKATDATFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-19(2)39-22-13-11-21(12-14-22)34-25(26(36)31-30-24(35)17-20-9-7-6-8-10-20)23-18-32(15-16-33(23)27(34)37)28(38)40-29(3,4)5/h6-14,19H,15-18H2,1-5H3,(H,30,35)(H,31,36).

What are the key properties of tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-oxo-1-[[(2-phenylacetyl)amino]carbamoyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155213361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).