[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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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).