2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide

C28H22Br2N2O2 — CID 155755560

IUPAC2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
SMILESO=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H22BrN2O2.BrH/c29-23-15-13-22(14-16-23)28(33)27-26(21-10-5-2-6-11-21)30(18-24-12-7-17-31(24)27)19-25(32)20-8-3-1-4-9-20;/h1-18,26-27H,19H2;1H/q+1;/p-1/t26-,27+;/m1./s1
InChIKeyBQNYBAXDUYWIIV-OUPRKWGVSA-M
MW578.30 g/mol
LogP2.75
Rot. Bonds6

About 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide

2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide (PubChem CID 155755560) has the molecular formula C28H22Br2N2O2 and a molecular weight of 578.30 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
PubChem CID155755560
Molecular FormulaC28H22Br2N2O2
Molecular Weight578.30 g/mol
Exact Mass576.00
IUPAC Name2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
SMILESO=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H22BrN2O2.BrH/c29-23-15-13-22(14-16-23)28(33)27-26(21-10-5-2-6-11-21)30(18-24-12-7-17-31(24)27)19-25(32)20-8-3-1-4-9-20;/h1-18,26-27H,19H2;1H/q+1;/p-1/t26-,27+;/m1./s1
InChIKeyBQNYBAXDUYWIIV-OUPRKWGVSA-M
XLogP2.75
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide (CID 155755560) is 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide is O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?
The InChIKey is BQNYBAXDUYWIIV-OUPRKWGVSA-M. The full InChI is InChI=1S/C28H22BrN2O2.BrH/c29-23-15-13-22(14-16-23)28(33)27-26(21-10-5-2-6-11-21)30(18-24-12-7-17-31(24)27)19-25(32)20-8-3-1-4-9-20;/h1-18,26-27H,19H2;1H/q+1;/p-1/t26-,27+;/m1./s1.
What are the key properties of 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?
2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide has a molecular weight of 578.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide is sourced from PubChem (CID 155755560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).