tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C33H38N6O6 — CID 163257006

About tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 163257006) has the molecular formula C33H38N6O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 163257006
• Molecular Formula: C33H38N6O6
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.29
• IUPAC Name: tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CC1Cn2c(c(C(=O)NCc3ccccc3-c3ccncn3)n(-c3ccc(OC[C@@H](C)O)cc3)c2=O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H38N6O6/c1-21-17-38-28(18-37(21)32(43)45-33(3,4)5)29(39(31(38)42)24-10-12-25(13-11-24)44-19-22(2)40)30(41)35-16-23-8-6-7-9-26(23)27-14-15-34-20-36-27/h6-15,20-22,40H,16-19H2,1-5H3,(H,35,41)/t21?,22-/m1/s1
• InChIKey: HBCRSOHIGJTJPO-FOIFJWKZSA-N
• XLogP: 3.92
• TPSA: 140.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 163257006) is tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC1Cn2c(c(C(=O)NCc3ccccc3-c3ccncn3)n(-c3ccc(OC[C@@H](C)O)cc3)c2=O)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is HBCRSOHIGJTJPO-FOIFJWKZSA-N. The full InChI is InChI=1S/C33H38N6O6/c1-21-17-38-28(18-37(21)32(43)45-33(3,4)5)29(39(31(38)42)24-10-12-25(13-11-24)44-19-22(2)40)30(41)35-16-23-8-6-7-9-26(23)27-14-15-34-20-36-27/h6-15,20-22,40H,16-19H2,1-5H3,(H,35,41)/t21?,22-/m1/s1.

What are the key properties of tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(2R)-2-hydroxypropoxy]phenyl]-6-methyl-3-oxo-1-[(2-pyrimidin-4-ylphenyl)methylcarbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 163257006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).