[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C21H22N2O6 — CID 18195686

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc(C)n(C3CC3)c1C)OCO2
InChIInChI=1S/C21H22N2O6/c1-11-6-15(12(2)23(11)14-4-5-14)21(26)27-9-20(25)22-17-8-19-18(28-10-29-19)7-16(17)13(3)24/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,25)
InChIKeyHMNGYJNNISIVOU-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.17
Rot. Bonds6

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 18195686) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID18195686
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc(C)n(C3CC3)c1C)OCO2
InChIInChI=1S/C21H22N2O6/c1-11-6-15(12(2)23(11)14-4-5-14)21(26)27-9-20(25)22-17-8-19-18(28-10-29-19)7-16(17)13(3)24/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,25)
InChIKeyHMNGYJNNISIVOU-UHFFFAOYSA-N
XLogP3.17
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1H-pyrrol-1-yl)propanamide
CID 3235789
ethyl 4-[(1,3-benzodioxol-5-ylamino)carbonyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 3240259
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 3880720
2-(4-Acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2621436
4-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931452
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 24980320
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 3574967
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219698
Ethyl 5-(2-{[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-YL]carbamoyl}ethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090617
2-[5-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23513955
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807572
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4675772

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 18195686) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc(C)n(C3CC3)c1C)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is HMNGYJNNISIVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-11-6-15(12(2)23(11)14-4-5-14)21(26)27-9-20(25)22-17-8-19-18(28-10-29-19)7-16(17)13(3)24/h6-8,14H,4-5,9-10H2,1-3H3,(H,22,25).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 18195686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).