2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H33N5O6S — CID 55719173

IUPAC2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C20H33N5O6S/c1-15-17(20(27)31-14-13-30-4)16(2)21-18(15)19(26)23-7-11-25(12-8-23)32(28,29)24-9-5-22(3)6-10-24/h21H,5-14H2,1-4H3
InChIKeyKDBVKXBQEYLXQS-UHFFFAOYSA-N
MW471.58 g/mol
LogP-0.32
Rot. Bonds7

About 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 55719173) has the molecular formula C20H33N5O6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID55719173
Molecular FormulaC20H33N5O6S
Molecular Weight471.58 g/mol
Exact Mass471.22
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C20H33N5O6S/c1-15-17(20(27)31-14-13-30-4)16(2)21-18(15)19(26)23-7-11-25(12-8-23)32(28,29)24-9-5-22(3)6-10-24/h21H,5-14H2,1-4H3
InChIKeyKDBVKXBQEYLXQS-UHFFFAOYSA-N
XLogP-0.32
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51087463
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46479088
2-methoxyethyl 5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55718683
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55722013
methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
CID 55822442
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55758937
2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 43038546
2-methoxyethyl 5-[[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760995

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 55719173) is 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KDBVKXBQEYLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O6S/c1-15-17(20(27)31-14-13-30-4)16(2)21-18(15)19(26)23-7-11-25(12-8-23)32(28,29)24-9-5-22(3)6-10-24/h21H,5-14H2,1-4H3.
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 471.58 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55719173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).