4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C25H27N3O2 — CID 90374215

IUPAC4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCC(CCN2CC[C@H](O)C2)n2cc(-c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C25H27N3O2/c29-23-10-12-27(17-23)11-9-22-15-26-25(30)24-14-21(16-28(22)24)20-8-4-7-19(13-20)18-5-2-1-3-6-18/h1-8,13-14,16,22-23,29H,9-12,15,17H2,(H,26,30)/t22?,23-/m0/s1
InChIKeySYRPTJYSZCIYCS-WCSIJFPASA-N
MW401.51 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90374215) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90374215
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCC(CCN2CC[C@H](O)C2)n2cc(-c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C25H27N3O2/c29-23-10-12-27(17-23)11-9-22-15-26-25(30)24-14-21(16-28(22)24)20-8-4-7-19(13-20)18-5-2-1-3-6-18/h1-8,13-14,16,22-23,29H,9-12,15,17H2,(H,26,30)/t22?,23-/m0/s1
InChIKeySYRPTJYSZCIYCS-WCSIJFPASA-N
XLogP3.56
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 90374215) is 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NCC(CCN2CC[C@H](O)C2)n2cc(-c3cccc(-c4ccccc4)c3)cc21.
What is the InChIKey of 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is SYRPTJYSZCIYCS-WCSIJFPASA-N. The full InChI is InChI=1S/C25H27N3O2/c29-23-10-12-27(17-23)11-9-22-15-26-25(30)24-14-21(16-28(22)24)20-8-4-7-19(13-20)18-5-2-1-3-6-18/h1-8,13-14,16,22-23,29H,9-12,15,17H2,(H,26,30)/t22?,23-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 401.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-(3-phenylphenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90374215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).