2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide

C25H30N4O5S — CID 68679627

IUPAC2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC(C)(C)Cc3cc(=O)n(C)cc32)cc1
InChIInChI=1S/C25H30N4O5S/c1-16-5-7-18(8-6-16)35(33,34)29-10-9-26-24(32)21(29)12-22(30)27-20-14-25(2,3)13-17-11-23(31)28(4)15-19(17)20/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1
InChIKeyUEUSNDSPTKZIJG-LEWJYISDSA-N
MW498.61 g/mol
LogP1.87
Rot. Bonds5

About 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide

2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide (PubChem CID 68679627) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide
PubChem CID68679627
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC(C)(C)Cc3cc(=O)n(C)cc32)cc1
InChIInChI=1S/C25H30N4O5S/c1-16-5-7-18(8-6-16)35(33,34)29-10-9-26-24(32)21(29)12-22(30)27-20-14-25(2,3)13-17-11-23(31)28(4)15-19(17)20/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1
InChIKeyUEUSNDSPTKZIJG-LEWJYISDSA-N
XLogP1.87
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide (CID 68679627) is 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC(C)(C)Cc3cc(=O)n(C)cc32)cc1.
What is the InChIKey of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide?
The InChIKey is UEUSNDSPTKZIJG-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16-5-7-18(8-6-16)35(33,34)29-10-9-26-24(32)21(29)12-22(30)27-20-14-25(2,3)13-17-11-23(31)28(4)15-19(17)20/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1.
What are the key properties of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide?
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide is sourced from PubChem (CID 68679627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).