2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C28H28N4O — CID 59540714

About 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540714) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• PubChem CID: 59540714
• Molecular Formula: C28H28N4O
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.23
• IUPAC Name: 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@@H]5C[C@]5(c5ccccc5)C4)c3)nc12
• InChI: InChI=1S/C28H28N4O/c1-27(2,3)25(33)22-14-29-26-24(22)31-23(15-30-26)18-8-7-11-21(12-18)32-16-20-13-28(20,17-32)19-9-5-4-6-10-19/h4-12,14-15,20H,13,16-17H2,1-3H3,(H,29,30)/t20-,28+/m0/s1
• InChIKey: PEWIDXCNBVICLT-WTYVLRPYSA-N
• XLogP: 5.63
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540714) is 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@@H]5C[C@]5(c5ccccc5)C4)c3)nc12.

What is the InChIKey of 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The InChIKey is PEWIDXCNBVICLT-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-27(2,3)25(33)22-14-29-26-24(22)31-23(15-30-26)18-8-7-11-21(12-18)32-16-20-13-28(20,17-32)19-9-5-4-6-10-19/h4-12,14-15,20H,13,16-17H2,1-3H3,(H,29,30)/t20-,28+/m0/s1.

What are the key properties of 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 436.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[2-[3-[(1S,5R)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).