2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

C53H70N6O9 — CID 158494798

IUPAC2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(N)c1.Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1cc(C(=O)O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C29H35N3O4.C14H22N2O3.C10H13NO2/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-11-10-13(14(17)18)12(2)16(11)5-3-4-15-6-8-19-9-7-15;1-7(2)13-10(12)8-4-3-5-9(11)6-8/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);10H,3-9H2,1-2H3,(H,17,18);3-7H,11H2,1-2H3
InChIKeyHJDJYMRMKPIUTF-UHFFFAOYSA-N
MW935.18 g/mol
LogP8.36
Rot. Bonds16

About 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (PubChem CID 158494798) has the molecular formula C53H70N6O9 and a molecular weight of 935.18 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
PubChem CID158494798
Molecular FormulaC53H70N6O9
Molecular Weight935.18 g/mol
Exact Mass934.52
IUPAC Name2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(N)c1.Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1cc(C(=O)O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C29H35N3O4.C14H22N2O3.C10H13NO2/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-11-10-13(14(17)18)12(2)16(11)5-3-4-15-6-8-19-9-7-15;1-7(2)13-10(12)8-4-3-5-9(11)6-8/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);10H,3-9H2,1-2H3,(H,17,18);3-7H,11H2,1-2H3
InChIKeyHJDJYMRMKPIUTF-UHFFFAOYSA-N
XLogP8.36
TPSA179.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.18
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
Ethyl 2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
CID 45107089
Benzyl 4-[5-methyl-1-(3-morpholin-4-ylpropyl)-4-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-2-yl]piperidine-1-carboxylate
CID 89944657
ethyl 1-{3-[(3-acetylphenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3608244
Ethyl 1-{2-[(3,5-dimethylphenyl)carbamoyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4620062
Ethyl 2-methyl-1-{3-[(3-methylphenyl)carbamoyl]propyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 16034411
2-methyl-1-[3-[methyl(2-phenylmethoxyethyl)amino]propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946642
[6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 58879008
5-(4-fluorophenyl)-1-[2-(3-hydroxy-5-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 69503857
[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate
CID 89360221
benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide
CID 157303643
N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 157397490

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (CID 158494798) is 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is CC(C)OC(=O)c1cccc(N)c1.Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1cc(C(=O)O)c(C)n1CCCN1CCOCC1.
What is the InChIKey of 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The InChIKey is HJDJYMRMKPIUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4.C14H22N2O3.C10H13NO2/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-11-10-13(14(17)18)12(2)16(11)5-3-4-15-6-8-19-9-7-15;1-7(2)13-10(12)8-4-3-5-9(11)6-8/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);10H,3-9H2,1-2H3,(H,17,18);3-7H,11H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate has a molecular weight of 935.18 g/mol, XLogP of 8.36, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxylic acid;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 158494798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).