1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

C19H23N3O5 — CID 4731255

IUPAC1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
SMILESCN1C(=O)C2(C)CC(C)(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC(C)(C2)C1=O
InChIInChI=1S/C19H23N3O5/c1-17(14(23)20-12-5-7-13(8-6-12)22(26)27)9-18(2)11-19(3,10-17)16(25)21(4)15(18)24/h5-8H,9-11H2,1-4H3,(H,20,23)
InChIKeyHUWHXMNISQPPRP-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.73
Rot. Bonds3

About 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 4731255) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

Compound Name1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
PubChem CID4731255
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
SMILESCN1C(=O)C2(C)CC(C)(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC(C)(C2)C1=O
InChIInChI=1S/C19H23N3O5/c1-17(14(23)20-12-5-7-13(8-6-12)22(26)27)9-18(2)11-19(3,10-17)16(25)21(4)15(18)24/h5-8H,9-11H2,1-4H3,(H,20,23)
InChIKeyHUWHXMNISQPPRP-UHFFFAOYSA-N
XLogP2.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1,3,5,7-tetramethyl-N'-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731224
N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731288
1-amino-N-(4-nitrophenyl)cyclobutane-1-carboxamide
CID 81179172
1-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 100789042
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?
The IUPAC name of 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (CID 4731255) is 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.
What is the SMILES notation for 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?
The canonical SMILES for 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is CN1C(=O)C2(C)CC(C)(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC(C)(C2)C1=O.
What is the InChIKey of 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?
The InChIKey is HUWHXMNISQPPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-17(14(23)20-12-5-7-13(8-6-12)22(26)27)9-18(2)11-19(3,10-17)16(25)21(4)15(18)24/h5-8H,9-11H2,1-4H3,(H,20,23).
What are the key properties of 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?
1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetramethyl-N-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 4731255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).