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

C21H24N2O7 — CID 21175667

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-28-13-5-6-14(15(8-13)29-2)22-16(24)10-30-17(25)9-23-20(26)18-11-3-4-12(7-11)19(18)21(23)27/h5-6,8,11-12,18-19H,3-4,7,9-10H2,1-2H3,(H,22,24)/t11-,12-,18-,19+/m0/s1
InChIKeyXAMKIYBFNOAWFJ-OGCKGYDTSA-N
MW416.43 g/mol
LogP1.22
Rot. Bonds7

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 21175667) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID21175667
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-28-13-5-6-14(15(8-13)29-2)22-16(24)10-30-17(25)9-23-20(26)18-11-3-4-12(7-11)19(18)21(23)27/h5-6,8,11-12,18-19H,3-4,7,9-10H2,1-2H3,(H,22,24)/t11-,12-,18-,19+/m0/s1
InChIKeyXAMKIYBFNOAWFJ-OGCKGYDTSA-N
XLogP1.22
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
[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-(2-ethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98324225
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175642
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2936859
[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
N-(2,4-dimethoxyphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98159653
N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
CID 3850668

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 21175667) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is XAMKIYBFNOAWFJ-OGCKGYDTSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-28-13-5-6-14(15(8-13)29-2)22-16(24)10-30-17(25)9-23-20(26)18-11-3-4-12(7-11)19(18)21(23)27/h5-6,8,11-12,18-19H,3-4,7,9-10H2,1-2H3,(H,22,24)/t11-,12-,18-,19+/m0/s1.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 416.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 21175667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).