[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone

C20H25N5O3S — CID 70761163

IUPAC[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cnccn2)CC3)C1
InChIInChI=1S/C20H25N5O3S/c1-23(2)17-6-10-25(14-17)29(27,28)18-4-3-15-5-9-24(13-16(15)11-18)20(26)19-12-21-7-8-22-19/h3-4,7-8,11-12,17H,5-6,9-10,13-14H2,1-2H3
InChIKeyRZOQDNUAEUQSLP-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.00
Rot. Bonds4

About [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone

[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone (PubChem CID 70761163) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone
PubChem CID70761163
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cnccn2)CC3)C1
InChIInChI=1S/C20H25N5O3S/c1-23(2)17-6-10-25(14-17)29(27,28)18-4-3-15-5-9-24(13-16(15)11-18)20(26)19-12-21-7-8-22-19/h3-4,7-8,11-12,17H,5-6,9-10,13-14H2,1-2H3
InChIKeyRZOQDNUAEUQSLP-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
CID 70720310
2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70715972
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
(2-methylpyrazol-3-yl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70769575
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909
[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99933138
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869

Frequently Asked Questions

What is the IUPAC name of [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone (CID 70761163) is [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone is CN(C)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cnccn2)CC3)C1.
What is the InChIKey of [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone?
The InChIKey is RZOQDNUAEUQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-23(2)17-6-10-25(14-17)29(27,28)18-4-3-15-5-9-24(13-16(15)11-18)20(26)19-12-21-7-8-22-19/h3-4,7-8,11-12,17H,5-6,9-10,13-14H2,1-2H3.
What are the key properties of [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone?
[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone has a molecular weight of 415.52 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 70761163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).