9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

C17H26N2O4 — CID 10519876

IUPAC9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
SMILESCCCC1(C)C2C(=O)N(C(C)C)C(=O)C1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C17H26N2O4/c1-7-8-17(6)11-13(20)18(9(2)3)14(21)12(17)16(23)19(10(4)5)15(11)22/h9-12H,7-8H2,1-6H3
InChIKeyFGKQDEZGPQPJPG-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.58
Rot. Bonds4

About 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (PubChem CID 10519876) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.

Molecular Properties

Compound Name9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
PubChem CID10519876
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
SMILESCCCC1(C)C2C(=O)N(C(C)C)C(=O)C1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C17H26N2O4/c1-7-8-17(6)11-13(20)18(9(2)3)14(21)12(17)16(23)19(10(4)5)15(11)22/h9-12H,7-8H2,1-6H3
InChIKeyFGKQDEZGPQPJPG-UHFFFAOYSA-N
XLogP1.58
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The IUPAC name of 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (CID 10519876) is 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.
What is the SMILES notation for 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The canonical SMILES for 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is CCCC1(C)C2C(=O)N(C(C)C)C(=O)C1C(=O)N(C(C)C)C2=O.
What is the InChIKey of 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The InChIKey is FGKQDEZGPQPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-7-8-17(6)11-13(20)18(9(2)3)14(21)12(17)16(23)19(10(4)5)15(11)22/h9-12H,7-8H2,1-6H3.
What are the key properties of 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone has a molecular weight of 322.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,7-di(propan-2-yl)-9-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is sourced from PubChem (CID 10519876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).