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

C27H30N6O4S — CID 69006792

IUPAC3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn(C3CCOc4cc(CNC5CC5)ccc43)nn2)cc1
InChIInChI=1S/C27H30N6O4S/c1-18-2-7-22(8-3-18)38(35,36)33-12-11-28-27(34)25(33)15-21-17-32(31-30-21)24-10-13-37-26-14-19(4-9-23(24)26)16-29-20-5-6-20/h2-4,7-9,11-12,14,17,20,24-25,29H,5-6,10,13,15-16H2,1H3,(H,28,34)
InChIKeyBRSIMNKETZXZFV-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.41
Rot. Bonds8

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

3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 69006792) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID69006792
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn(C3CCOc4cc(CNC5CC5)ccc43)nn2)cc1
InChIInChI=1S/C27H30N6O4S/c1-18-2-7-22(8-3-18)38(35,36)33-12-11-28-27(34)25(33)15-21-17-32(31-30-21)24-10-13-37-26-14-19(4-9-23(24)26)16-29-20-5-6-20/h2-4,7-9,11-12,14,17,20,24-25,29H,5-6,10,13,15-16H2,1H3,(H,28,34)
InChIKeyBRSIMNKETZXZFV-UHFFFAOYSA-N
XLogP2.41
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 69006792) is 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2Cc2cn(C3CCOc4cc(CNC5CC5)ccc43)nn2)cc1.
What is the InChIKey of 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is BRSIMNKETZXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-18-2-7-22(8-3-18)38(35,36)33-12-11-28-27(34)25(33)15-21-17-32(31-30-21)24-10-13-37-26-14-19(4-9-23(24)26)16-29-20-5-6-20/h2-4,7-9,11-12,14,17,20,24-25,29H,5-6,10,13,15-16H2,1H3,(H,28,34).
What are the key properties of 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 534.64 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[7-[(cyclopropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 69006792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).