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

C17H28N2O3 — CID 749531

IUPAC3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1CC2(C(C)C)CN(C(C)=O)CC(C(C)C)(C1)C2=O
InChIInChI=1S/C17H28N2O3/c1-11(2)16-7-18(13(5)20)9-17(12(3)4,15(16)22)10-19(8-16)14(6)21/h11-12H,7-10H2,1-6H3
InChIKeyMSRDAVAVYDTAID-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.56
Rot. Bonds2

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

3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 749531) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID749531
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1CC2(C(C)C)CN(C(C)=O)CC(C(C)C)(C1)C2=O
InChIInChI=1S/C17H28N2O3/c1-11(2)16-7-18(13(5)20)9-17(12(3)4,15(16)22)10-19(8-16)14(6)21/h11-12H,7-10H2,1-6H3
InChIKeyMSRDAVAVYDTAID-UHFFFAOYSA-N
XLogP1.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 749531) is 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(=O)N1CC2(C(C)C)CN(C(C)=O)CC(C(C)C)(C1)C2=O.
What is the InChIKey of 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is MSRDAVAVYDTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-11(2)16-7-18(13(5)20)9-17(12(3)4,15(16)22)10-19(8-16)14(6)21/h11-12H,7-10H2,1-6H3.
What are the key properties of 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 308.42 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 749531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).