8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline

C28H23N3O3S — CID 4085953

IUPAC8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
SMILESO=S(=O)(c1cccc2cccnc12)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H23N3O3S/c32-35(33,26-15-5-8-21-10-6-16-29-27(21)26)31-19-18-30-17-7-14-25(30)28(31)22-9-4-13-24(20-22)34-23-11-2-1-3-12-23/h1-17,20,28H,18-19H2
InChIKeyFRSOEBZPWPIYTK-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.62
Rot. Bonds5

About 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline

8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline (PubChem CID 4085953) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline.

Molecular Properties

Compound Name8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
PubChem CID4085953
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
SMILESO=S(=O)(c1cccc2cccnc12)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H23N3O3S/c32-35(33,26-15-5-8-21-10-6-16-29-27(21)26)31-19-18-30-17-7-14-25(30)28(31)22-9-4-13-24(20-22)34-23-11-2-1-3-12-23/h1-17,20,28H,18-19H2
InChIKeyFRSOEBZPWPIYTK-UHFFFAOYSA-N
XLogP5.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
CID 93057792
2-(2,4-difluorophenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994007
2-(2,4-difluorophenyl)sulfonyl-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994316
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
2-(2-chlorophenyl)sulfonyl-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994180
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994037
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
1-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16803433
1-(4-bromophenyl)-2-(2-chlorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994077

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The IUPAC name of 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline (CID 4085953) is 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline.
What is the SMILES notation for 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The canonical SMILES for 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline is O=S(=O)(c1cccc2cccnc12)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The InChIKey is FRSOEBZPWPIYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c32-35(33,26-15-5-8-21-10-6-16-29-27(21)26)31-19-18-30-17-7-14-25(30)28(31)22-9-4-13-24(20-22)34-23-11-2-1-3-12-23/h1-17,20,28H,18-19H2.
What are the key properties of 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline has a molecular weight of 481.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline is sourced from PubChem (CID 4085953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).