3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

C30H36N6O3S — CID 69009337

IUPAC3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn([C@@H]3CCCc4cc(CNC5CCCC5)ccc43)nn2)cc1
InChIInChI=1S/C30H36N6O3S/c1-21-9-12-26(13-10-21)40(38,39)36-16-15-31-30(37)29(36)18-25-20-35(34-33-25)28-8-4-5-23-17-22(11-14-27(23)28)19-32-24-6-2-3-7-24/h9-17,20,24,28-29,32H,2-8,18-19H2,1H3,(H,31,37)/t28-,29?/m1/s1
InChIKeyZUFOMWMSQBVQGG-FICMROCWSA-N
MW560.72 g/mol
LogP3.75
Rot. Bonds8

About 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 69009337) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID69009337
Molecular FormulaC30H36N6O3S
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC Name3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn([C@@H]3CCCc4cc(CNC5CCCC5)ccc43)nn2)cc1
InChIInChI=1S/C30H36N6O3S/c1-21-9-12-26(13-10-21)40(38,39)36-16-15-31-30(37)29(36)18-25-20-35(34-33-25)28-8-4-5-23-17-22(11-14-27(23)28)19-32-24-6-2-3-7-24/h9-17,20,24,28-29,32H,2-8,18-19H2,1H3,(H,31,37)/t28-,29?/m1/s1
InChIKeyZUFOMWMSQBVQGG-FICMROCWSA-N
XLogP3.75
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 69009337) is 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn([C@@H]3CCCc4cc(CNC5CCCC5)ccc43)nn2)cc1.
What is the InChIKey of 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is ZUFOMWMSQBVQGG-FICMROCWSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-21-9-12-26(13-10-21)40(38,39)36-16-15-31-30(37)29(36)18-25-20-35(34-33-25)28-8-4-5-23-17-22(11-14-27(23)28)19-32-24-6-2-3-7-24/h9-17,20,24,28-29,32H,2-8,18-19H2,1H3,(H,31,37)/t28-,29?/m1/s1.
What are the key properties of 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 560.72 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 69009337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).