1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C23H22N4O7 — CID 1418902

IUPAC1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O
InChIInChI=1S/C23H22N4O7/c1-22-11-24(19(28)15-3-7-17(8-4-15)26(31)32)13-23(2,21(22)30)14-25(12-22)20(29)16-5-9-18(10-6-16)27(33)34/h3-10H,11-14H2,1-2H3
InChIKeyCHNWNZAKNKQDMD-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.70
Rot. Bonds4

About 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1418902) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1418902
Molecular FormulaC23H22N4O7
Molecular Weight466.45 g/mol
Exact Mass466.15
IUPAC Name1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O
InChIInChI=1S/C23H22N4O7/c1-22-11-24(19(28)15-3-7-17(8-4-15)26(31)32)13-23(2,21(22)30)14-25(12-22)20(29)16-5-9-18(10-6-16)27(33)34/h3-10H,11-14H2,1-2H3
InChIKeyCHNWNZAKNKQDMD-UHFFFAOYSA-N
XLogP2.70
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1418902) is 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O.
What is the InChIKey of 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is CHNWNZAKNKQDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7/c1-22-11-24(19(28)15-3-7-17(8-4-15)26(31)32)13-23(2,21(22)30)14-25(12-22)20(29)16-5-9-18(10-6-16)27(33)34/h3-10H,11-14H2,1-2H3.
What are the key properties of 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 466.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,7-bis(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1418902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).