3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C27H30N4O7 — CID 1420934

IUPAC3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O
InChIInChI=1S/C27H30N4O7/c1-17(2)26-13-28(23(32)19-9-5-7-11-21(19)30(35)36)15-27(18(3)4,25(26)34)16-29(14-26)24(33)20-10-6-8-12-22(20)31(37)38/h5-12,17-18H,13-16H2,1-4H3
InChIKeyZILPRFMCZHSYGZ-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.97
Rot. Bonds6

About 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1420934) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1420934
Molecular FormulaC27H30N4O7
Molecular Weight522.56 g/mol
Exact Mass522.21
IUPAC Name3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O
InChIInChI=1S/C27H30N4O7/c1-17(2)26-13-28(23(32)19-9-5-7-11-21(19)30(35)36)15-27(18(3)4,25(26)34)16-29(14-26)24(33)20-10-6-8-12-22(20)31(37)38/h5-12,17-18H,13-16H2,1-4H3
InChIKeyZILPRFMCZHSYGZ-UHFFFAOYSA-N
XLogP3.97
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.97
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 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1420934) is 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O.
What is the InChIKey of 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is ZILPRFMCZHSYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-17(2)26-13-28(23(32)19-9-5-7-11-21(19)30(35)36)15-27(18(3)4,25(26)34)16-29(14-26)24(33)20-10-6-8-12-22(20)31(37)38/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 522.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(2-nitrobenzoyl)-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1420934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).