(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide

C21H23N3O5 — CID 129450360

IUPAC(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H23N3O5/c1-3-16(19(25)22-15-9-8-14(24(28)29)10-11(15)2)23-20(26)17-12-4-5-13(7-6-12)18(17)21(23)27/h4-5,8-10,12-13,16-18H,3,6-7H2,1-2H3,(H,22,25)/t12-,13-,16+,17+,18+/m0/s1
InChIKeyWPMVASINEOZZGM-LFYPYMNQSA-N
MW397.43 g/mol
LogP2.82
Rot. Bonds5

About (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide

(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide (PubChem CID 129450360) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
PubChem CID129450360
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H23N3O5/c1-3-16(19(25)22-15-9-8-14(24(28)29)10-11(15)2)23-20(26)17-12-4-5-13(7-6-12)18(17)21(23)27/h4-5,8-10,12-13,16-18H,3,6-7H2,1-2H3,(H,22,25)/t12-,13-,16+,17+,18+/m0/s1
InChIKeyWPMVASINEOZZGM-LFYPYMNQSA-N
XLogP2.82
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 53276809
(2R)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 129450258
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)butanamide
CID 98305143
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19163963
N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
CID 19163985
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 98305227
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 98304774
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 129450295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide?
The IUPAC name of (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide (CID 129450360) is (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide.
What is the SMILES notation for (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide?
The canonical SMILES for (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide is CC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide?
The InChIKey is WPMVASINEOZZGM-LFYPYMNQSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-16(19(25)22-15-9-8-14(24(28)29)10-11(15)2)23-20(26)17-12-4-5-13(7-6-12)18(17)21(23)27/h4-5,8-10,12-13,16-18H,3,6-7H2,1-2H3,(H,22,25)/t12-,13-,16+,17+,18+/m0/s1.
What are the key properties of (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide?
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide has a molecular weight of 397.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide is sourced from PubChem (CID 129450360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).