1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone

C17H20N4O5 — CID 1097624

IUPAC1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc([N+](=O)[O-])cc3)(C2)C1
InChIInChI=1S/C17H20N4O5/c1-12(22)19-8-17(7-18(10-19)11-20(9-17)13(2)23)16(24)14-3-5-15(6-4-14)21(25)26/h3-6H,7-11H2,1-2H3
InChIKeyCRNDZTRFRUAGPE-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.71
Rot. Bonds3

About 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone

1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 1097624) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID1097624
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc([N+](=O)[O-])cc3)(C2)C1
InChIInChI=1S/C17H20N4O5/c1-12(22)19-8-17(7-18(10-19)11-20(9-17)13(2)23)16(24)14-3-5-15(6-4-14)21(25)26/h3-6H,7-11H2,1-2H3
InChIKeyCRNDZTRFRUAGPE-UHFFFAOYSA-N
XLogP0.71
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-Trimethyl-5-(4-nitrobenzoyl)pyrimidine-2,4-dione
CID 753706
1,5-Diethyl-3,7-bis[(4-nitrophenyl)carbonyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1416229
1-Methyl-3,7-bis(4-nitrobenzoyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1861201
1,5-Diisopropyl-3,7-bis-(2-nitro-benzoyl)-3,7-diaza-bicyclo[3.3.1]nonan-9-one
CID 1420934
(4-Nitrophenyl)-(7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone;hydrochloride
CID 9884918
1,5-Dimethyl-3,7-bis[(4-nitrophenyl)carbonyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1418902
1,3-Dimethyl-5-(4-nitrobenzoyl)-1,3-diazinane-2,4,6-trione
CID 2785828
(E)-4-(4-nitrophenyl)-4-oxo-N,N-dipropylbut-2-enamide
CID 155549620
(4-Nitrophenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone
CID 750070
(4-Benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone
CID 2930735
(4-Nitrophenyl)-(7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
CID 9884919
1-[3-Fluoro-4-[4-(6-nitro-6-piperidin-1-ylcyclohexa-2,4-diene-1-carbonyl)piperazin-1-yl]phenyl]propan-1-one
CID 87668224

Frequently Asked Questions

What is the IUPAC name of 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 1097624) is 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone is CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc([N+](=O)[O-])cc3)(C2)C1.
What is the InChIKey of 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is CRNDZTRFRUAGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-12(22)19-8-17(7-18(10-19)11-20(9-17)13(2)23)16(24)14-3-5-15(6-4-14)21(25)26/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 360.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acetyl-5-(4-nitrobenzoyl)-1,3,7-triazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 1097624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).