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

C23H21N3O3S — CID 93057792

IUPAC8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
SMILESCOc1cccc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C23H21N3O3S/c1-29-19-9-2-7-18(16-19)23-20-10-5-13-25(20)14-15-26(23)30(27,28)21-11-3-6-17-8-4-12-24-22(17)21/h2-13,16,23H,14-15H2,1H3/t23-/m0/s1
InChIKeyXXAKTUNFMCMTKG-QHCPKHFHSA-N
MW419.51 g/mol
LogP3.84
Rot. Bonds4

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

8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline (PubChem CID 93057792) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline.

Molecular Properties

Compound Name8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
PubChem CID93057792
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
SMILESCOc1cccc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C23H21N3O3S/c1-29-19-9-2-7-18(16-19)23-20-10-5-13-25(20)14-15-26(23)30(27,28)21-11-3-6-17-8-4-12-24-22(17)21/h2-13,16,23H,14-15H2,1H3/t23-/m0/s1
InChIKeyXXAKTUNFMCMTKG-QHCPKHFHSA-N
XLogP3.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
CID 4085953
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
2-(2-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994145
1-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994149
1-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830386
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553978
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056
2-(2,4-difluorophenyl)sulfonyl-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994316
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

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The IUPAC name of 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline (CID 93057792) is 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline.
What is the SMILES notation for 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The canonical SMILES for 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline is COc1cccc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc3cccnc23)c1.
What is the InChIKey of 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
The InChIKey is XXAKTUNFMCMTKG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-19-9-2-7-18(16-19)23-20-10-5-13-25(20)14-15-26(23)30(27,28)21-11-3-6-17-8-4-12-24-22(17)21/h2-13,16,23H,14-15H2,1H3/t23-/m0/s1.
What are the key properties of 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline?
8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline has a molecular weight of 419.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline is sourced from PubChem (CID 93057792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).