2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide

C20H21N3O6 — CID 19163963

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21N3O6/c1-3-14(18(24)21-13-9-12(23(27)28)6-7-15(13)29-2)22-19(25)16-10-4-5-11(8-10)17(16)20(22)26/h4-7,9-11,14,16-17H,3,8H2,1-2H3,(H,21,24)
InChIKeyQHHLSZOAFKLJNS-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.13
Rot. Bonds6

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide (PubChem CID 19163963) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide
PubChem CID19163963
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21N3O6/c1-3-14(18(24)21-13-9-12(23(27)28)6-7-15(13)29-2)22-19(25)16-10-4-5-11(8-10)17(16)20(22)26/h4-7,9-11,14,16-17H,3,8H2,1-2H3,(H,21,24)
InChIKeyQHHLSZOAFKLJNS-UHFFFAOYSA-N
XLogP2.13
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
(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
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxy-4-nitrophenyl)-3-phenylpropanamide
CID 98166810
N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
CID 19163985
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide (CID 19163963) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide is CCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide?
The InChIKey is QHHLSZOAFKLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-14(18(24)21-13-9-12(23(27)28)6-7-15(13)29-2)22-19(25)16-10-4-5-11(8-10)17(16)20(22)26/h4-7,9-11,14,16-17H,3,8H2,1-2H3,(H,21,24).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide has a molecular weight of 399.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide is sourced from PubChem (CID 19163963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).