1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one

C32H41N3O4 — CID 58357311

IUPAC1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1cc(C)c(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)CCCN4CCOCC4)n(C)c3)n(C)c2)c(C)c1C
InChIInChI=1S/C32H41N3O4/c1-21-14-22(2)32(24(4)23(21)3)31(38)18-26-16-28(34(6)20-26)30(37)17-25-15-27(33(5)19-25)29(36)8-7-9-35-10-12-39-13-11-35/h14-16,19-20H,7-13,17-18H2,1-6H3
InChIKeyXJSQMADEPSQSMN-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.74
Rot. Bonds11

About 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one

1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 58357311) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID58357311
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1cc(C)c(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)CCCN4CCOCC4)n(C)c3)n(C)c2)c(C)c1C
InChIInChI=1S/C32H41N3O4/c1-21-14-22(2)32(24(4)23(21)3)31(38)18-26-16-28(34(6)20-26)30(37)17-25-15-27(33(5)19-25)29(36)8-7-9-35-10-12-39-13-11-35/h14-16,19-20H,7-13,17-18H2,1-6H3
InChIKeyXJSQMADEPSQSMN-UHFFFAOYSA-N
XLogP4.74
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one with MolForge

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Related Compounds

1-(5-methylthiophen-3-yl)-5-morpholin-4-ylpentan-1-one
CID 159482054
4-[2-(3-morpholin-4-ylpropyl)phenyl]-1-phenylbutan-1-one
CID 54071748
1-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
CID 58505911
1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 159563312
4-acetyl-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 86915188
4-[2-(4-amino-1-methylpyrrol-2-yl)ethyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 42611438
1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 84586646
2-morpholin-4-yl-1-(2,4,5-trimethylphenyl)ethanone
CID 43219459
1-(2,4-dimethylphenyl)-3-morpholin-4-ylpropan-1-one chloride
CID 45108470
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 166624175

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one (CID 58357311) is 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one is Cc1cc(C)c(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)CCCN4CCOCC4)n(C)c3)n(C)c2)c(C)c1C.
What is the InChIKey of 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is XJSQMADEPSQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-21-14-22(2)32(24(4)23(21)3)31(38)18-26-16-28(34(6)20-26)30(37)17-25-15-27(33(5)19-25)29(36)8-7-9-35-10-12-39-13-11-35/h14-16,19-20H,7-13,17-18H2,1-6H3.
What are the key properties of 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one?
1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 531.70 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[2-[1-methyl-4-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58357311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).