[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium

C21H30N3O4+ — CID 9053770

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H29N3O4/c1-23(13-20(25)22-16-6-7-16)14-21(26)24-9-2-4-17(24)15-5-8-18-19(12-15)28-11-3-10-27-18/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyZMISTDYHVILQMS-QGZVFWFLSA-O
MW388.49 g/mol
LogP0.30
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 9053770) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium
PubChem CID9053770
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H29N3O4/c1-23(13-20(25)22-16-6-7-16)14-21(26)24-9-2-4-17(24)15-5-8-18-19(12-15)28-11-3-10-27-18/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyZMISTDYHVILQMS-QGZVFWFLSA-O
XLogP0.30
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9348483
(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
CID 9215132
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 55375024
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium (CID 9053770) is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC1CC1)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is ZMISTDYHVILQMS-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-23(13-20(25)22-16-6-7-16)14-21(26)24-9-2-4-17(24)15-5-8-18-19(12-15)28-11-3-10-27-18/h5,8,12,16-17H,2-4,6-7,9-11,13-14H2,1H3,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 388.49 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).