[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

C22H26N2O5 — CID 21175864

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C22H26N2O5/c1-12-7-13(2)9-16(8-12)23-17(25)11-29-18(26)5-6-24-21(27)19-14-3-4-15(10-14)20(19)22(24)28/h7-9,14-15,19-20H,3-6,10-11H2,1-2H3,(H,23,25)/t14-,15-,19-,20+/m1/s1
InChIKeyGPPWMVOHKIIEPU-IONDEXAJSA-N
MW398.46 g/mol
LogP2.21
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 21175864) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID21175864
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C22H26N2O5/c1-12-7-13(2)9-16(8-12)23-17(25)11-29-18(26)5-6-24-21(27)19-14-3-4-15(10-14)20(19)22(24)28/h7-9,14-15,19-20H,3-6,10-11H2,1-2H3,(H,23,25)/t14-,15-,19-,20+/m1/s1
InChIKeyGPPWMVOHKIIEPU-IONDEXAJSA-N
XLogP2.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175833
[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945650
[2-(2-methylanilino)-2-oxoethyl] 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175856
[2-(3-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945446
[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945624
[2-(2-ethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945666
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945639
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945405
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945391
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175640
[2-(4-acetylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175630

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 21175864) is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is Cc1cc(C)cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is GPPWMVOHKIIEPU-IONDEXAJSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-12-7-13(2)9-16(8-12)23-17(25)11-29-18(26)5-6-24-21(27)19-14-3-4-15(10-14)20(19)22(24)28/h7-9,14-15,19-20H,3-6,10-11H2,1-2H3,(H,23,25)/t14-,15-,19-,20+/m1/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 398.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 21175864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).