methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate

C30H30N4O8S — CID 4314030

IUPACmethyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C30H30N4O8S/c1-20-7-8-21(17-26(20)43(38,39)33-13-15-41-16-14-33)29-24-5-3-4-6-25(24)30(37)34(32-29)18-27(35)31-22-9-11-23(12-10-22)42-19-28(36)40-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyLFJWZGQJWCKALS-UHFFFAOYSA-N
MW606.66 g/mol
LogP2.58
Rot. Bonds9

About methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate

methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate (PubChem CID 4314030) has the molecular formula C30H30N4O8S and a molecular weight of 606.66 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
PubChem CID4314030
Molecular FormulaC30H30N4O8S
Molecular Weight606.66 g/mol
Exact Mass606.18
IUPAC Namemethyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C30H30N4O8S/c1-20-7-8-21(17-26(20)43(38,39)33-13-15-41-16-14-33)29-24-5-3-4-6-25(24)30(37)34(32-29)18-27(35)31-22-9-11-23(12-10-22)42-19-28(36)40-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyLFJWZGQJWCKALS-UHFFFAOYSA-N
XLogP2.58
TPSA146.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate with MolForge

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Related Compounds

2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
CID 1259083
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 9100328
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-1-yloxyacetamide
CID 26218315
N-(3-chlorophenyl)-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
CID 1419297
2-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 23611786
N-(4-methyl-3-sulfamoylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 30835139
N-(3,4-dichlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1417632
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55829171
2-(3,4-dimethylphenoxy)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25438277
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate (CID 4314030) is methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The InChIKey is LFJWZGQJWCKALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O8S/c1-20-7-8-21(17-26(20)43(38,39)33-13-15-41-16-14-33)29-24-5-3-4-6-25(24)30(37)34(32-29)18-27(35)31-22-9-11-23(12-10-22)42-19-28(36)40-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35).
What are the key properties of methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate has a molecular weight of 606.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate is sourced from PubChem (CID 4314030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).