methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C26H32N2O6 — CID 42666730

IUPACmethyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C26H32N2O6/c1-5-27-17(3)23(16(2)24(27)26(31)32-4)20(29)14-28(19-9-7-6-8-10-19)25(30)18-11-12-21-22(13-18)34-15-33-21/h11-13,19H,5-10,14-15H2,1-4H3
InChIKeyXSSATPUHEQUUDQ-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.30
Rot. Bonds7

About methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42666730) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42666730
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namemethyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C26H32N2O6/c1-5-27-17(3)23(16(2)24(27)26(31)32-4)20(29)14-28(19-9-7-6-8-10-19)25(30)18-11-12-21-22(13-18)34-15-33-21/h11-13,19H,5-10,14-15H2,1-4H3
InChIKeyXSSATPUHEQUUDQ-UHFFFAOYSA-N
XLogP4.30
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666724
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666732
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679413
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
ethyl 4-[cyclohexyl(ethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954061
ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666675
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42666730) is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CCCCC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is XSSATPUHEQUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-27-17(3)23(16(2)24(27)26(31)32-4)20(29)14-28(19-9-7-6-8-10-19)25(30)18-11-12-21-22(13-18)34-15-33-21/h11-13,19H,5-10,14-15H2,1-4H3.
What are the key properties of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42666730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).