[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

C23H30N3O4+ — CID 8909679

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H29N3O4/c1-15-10-19(20(27)12-25(3)13-23(28)24-17-8-9-17)16(2)26(15)11-18-14-29-21-6-4-5-7-22(21)30-18/h4-7,10,17-18H,8-9,11-14H2,1-3H3,(H,24,28)/p+1/t18-/m1/s1
InChIKeyMZVKFCRSKNRRQQ-GOSISDBHSA-O
MW412.51 g/mol
LogP0.92
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8909679) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8909679
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H29N3O4/c1-15-10-19(20(27)12-25(3)13-23(28)24-17-8-9-17)16(2)26(15)11-18-14-29-21-6-4-5-7-22(21)30-18/h4-7,10,17-18H,8-9,11-14H2,1-3H3,(H,24,28)/p+1/t18-/m1/s1
InChIKeyMZVKFCRSKNRRQQ-GOSISDBHSA-O
XLogP0.92
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
CID 7892104
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 78820478
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8828239
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 55557870
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25391824
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 112798546
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2107885

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8909679) is [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is Cc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1C[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is MZVKFCRSKNRRQQ-GOSISDBHSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-15-10-19(20(27)12-25(3)13-23(28)24-17-8-9-17)16(2)26(15)11-18-14-29-21-6-4-5-7-22(21)30-18/h4-7,10,17-18H,8-9,11-14H2,1-3H3,(H,24,28)/p+1/t18-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 412.51 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8909679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).