4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one

C32H36N6O5S — CID 11614224

IUPAC4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
SMILESCOc1ccc2ccc(S(=O)(=O)N3C=CNC(=O)C3Cc3cn(C4CCOc5cc(CN(C)C(C)C)ccc54)nn3)cc2c1
InChIInChI=1S/C32H36N6O5S/c1-21(2)36(3)19-22-5-10-28-29(11-14-43-31(28)15-22)37-20-25(34-35-37)18-30-32(39)33-12-13-38(30)44(40,41)27-9-7-23-6-8-26(42-4)16-24(23)17-27/h5-10,12-13,15-17,20-21,29-30H,11,14,18-19H2,1-4H3,(H,33,39)
InChIKeyNTFJIERFAZRWKV-UHFFFAOYSA-N
MW616.74 g/mol
LogP3.86
Rot. Bonds9

About 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one

4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one (PubChem CID 11614224) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
PubChem CID11614224
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
SMILESCOc1ccc2ccc(S(=O)(=O)N3C=CNC(=O)C3Cc3cn(C4CCOc5cc(CN(C)C(C)C)ccc54)nn3)cc2c1
InChIInChI=1S/C32H36N6O5S/c1-21(2)36(3)19-22-5-10-28-29(11-14-43-31(28)15-22)37-20-25(34-35-37)18-30-32(39)33-12-13-38(30)44(40,41)27-9-7-23-6-8-26(42-4)16-24(23)17-27/h5-10,12-13,15-17,20-21,29-30H,11,14,18-19H2,1-4H3,(H,33,39)
InChIKeyNTFJIERFAZRWKV-UHFFFAOYSA-N
XLogP3.86
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one (CID 11614224) is 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one is COc1ccc2ccc(S(=O)(=O)N3C=CNC(=O)C3Cc3cn(C4CCOc5cc(CN(C)C(C)C)ccc54)nn3)cc2c1.
What is the InChIKey of 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one?
The InChIKey is NTFJIERFAZRWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-21(2)36(3)19-22-5-10-28-29(11-14-43-31(28)15-22)37-20-25(34-35-37)18-30-32(39)33-12-13-38(30)44(40,41)27-9-7-23-6-8-26(42-4)16-24(23)17-27/h5-10,12-13,15-17,20-21,29-30H,11,14,18-19H2,1-4H3,(H,33,39).
What are the key properties of 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one?
4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one has a molecular weight of 616.74 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxynaphthalen-2-yl)sulfonyl-3-[[1-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11614224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).