[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate

C28H27N3O5 — CID 14403398

IUPAC[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
SMILESO=C(OC1C2CN(Cc3ccccc3)CC1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccccc1
InChIInChI=1S/C28H27N3O5/c32-27(21-11-13-25(14-12-21)31(34)35)30-18-23-16-29(15-20-7-3-1-4-8-20)17-24(19-30)26(23)36-28(33)22-9-5-2-6-10-22/h1-14,23-24,26H,15-19H2
InChIKeyCSXPKWSFJCTAQD-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.02
Rot. Bonds6

About [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate

[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate (PubChem CID 14403398) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate.

Molecular Properties

Compound Name[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
PubChem CID14403398
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
SMILESO=C(OC1C2CN(Cc3ccccc3)CC1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccccc1
InChIInChI=1S/C28H27N3O5/c32-27(21-11-13-25(14-12-21)31(34)35)30-18-23-16-29(15-20-7-3-1-4-8-20)17-24(19-30)26(23)36-28(33)22-9-5-2-6-10-22/h1-14,23-24,26H,15-19H2
InChIKeyCSXPKWSFJCTAQD-UHFFFAOYSA-N
XLogP4.02
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.02
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

(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
CID 96534422
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
CID 14368022
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate?
The IUPAC name of [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate (CID 14403398) is [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate.
What is the SMILES notation for [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate?
The canonical SMILES for [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate is O=C(OC1C2CN(Cc3ccccc3)CC1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C2)c1ccccc1.
What is the InChIKey of [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate?
The InChIKey is CSXPKWSFJCTAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c32-27(21-11-13-25(14-12-21)31(34)35)30-18-23-16-29(15-20-7-3-1-4-8-20)17-24(19-30)26(23)36-28(33)22-9-5-2-6-10-22/h1-14,23-24,26H,15-19H2.
What are the key properties of [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate?
[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate has a molecular weight of 485.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate is sourced from PubChem (CID 14403398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).