methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C24H30N2O7S — CID 42978816

IUPACmethyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C24H30N2O7S/c1-14-10-12-26(13-11-14)34(30,31)19-8-6-18(7-9-19)23(28)33-17(4)22(27)21-15(2)20(16(3)25-21)24(29)32-5/h6-9,14,17,25H,10-13H2,1-5H3
InChIKeyVZGPUEIHVRFJTK-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.27
Rot. Bonds7

About methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 42978816) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID42978816
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Namemethyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C24H30N2O7S/c1-14-10-12-26(13-11-14)34(30,31)19-8-6-18(7-9-19)23(28)33-17(4)22(27)21-15(2)20(16(3)25-21)24(29)32-5/h6-9,14,17,25H,10-13H2,1-5H3
InChIKeyVZGPUEIHVRFJTK-UHFFFAOYSA-N
XLogP3.27
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830625
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7275051
methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557851
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8983500
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 42978816) is methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VZGPUEIHVRFJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-14-10-12-26(13-11-14)34(30,31)19-8-6-18(7-9-19)23(28)33-17(4)22(27)21-15(2)20(16(3)25-21)24(29)32-5/h6-9,14,17,25H,10-13H2,1-5H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42978816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).