1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C25H26N4O7 — CID 1421177

IUPAC1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(C(=O)c3cccc([N+](=O)[O-])c3)CC(CC)(CN(C(=O)c3cccc([N+](=O)[O-])c3)C1)C2=O
InChIInChI=1S/C25H26N4O7/c1-3-24-13-26(21(30)17-7-5-9-19(11-17)28(33)34)15-25(4-2,23(24)32)16-27(14-24)22(31)18-8-6-10-20(12-18)29(35)36/h5-12H,3-4,13-16H2,1-2H3
InChIKeyOUKQHXYRYXUKDS-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.48
Rot. Bonds6

About 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1421177) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1421177
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(C(=O)c3cccc([N+](=O)[O-])c3)CC(CC)(CN(C(=O)c3cccc([N+](=O)[O-])c3)C1)C2=O
InChIInChI=1S/C25H26N4O7/c1-3-24-13-26(21(30)17-7-5-9-19(11-17)28(33)34)15-25(4-2,23(24)32)16-27(14-24)22(31)18-8-6-10-20(12-18)29(35)36/h5-12H,3-4,13-16H2,1-2H3
InChIKeyOUKQHXYRYXUKDS-UHFFFAOYSA-N
XLogP3.48
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(1,1-dioxo-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
CID 118061580
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859

Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1421177) is 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CCC12CN(C(=O)c3cccc([N+](=O)[O-])c3)CC(CC)(CN(C(=O)c3cccc([N+](=O)[O-])c3)C1)C2=O.
What is the InChIKey of 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is OUKQHXYRYXUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-3-24-13-26(21(30)17-7-5-9-19(11-17)28(33)34)15-25(4-2,23(24)32)16-27(14-24)22(31)18-8-6-10-20(12-18)29(35)36/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 494.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1421177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).