1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C15H16N2O3 — CID 166626129

IUPAC1,5-dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(CC(C1=O)(CN(C2)C(=O)C#C)C)C(=O)C#C
InChIInChI=1S/C15H16N2O3/c1-5-11(18)16-7-14(3)9-17(12(19)6-2)10-15(4,8-16)13(14)20/h1-2H,7-10H2,3-4H3
InChIKeyMHJXNBLYALBZGI-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.20
Rot. Bonds

About 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 166626129) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID166626129
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1,5-dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(CC(C1=O)(CN(C2)C(=O)C#C)C)C(=O)C#C
InChIInChI=1S/C15H16N2O3/c1-5-11(18)16-7-14(3)9-17(12(19)6-2)10-15(4,8-16)13(14)20/h1-2H,7-10H2,3-4H3
InChIKeyMHJXNBLYALBZGI-UHFFFAOYSA-N
XLogP0.20
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity537

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,7-Diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 592389
1-(1,5-Dimethyl-7-propionyl-3,7-diaza-bicyclo[3.3.1]non-3-yl)-propan-1-one
CID 653818
3,7-Dihexanoyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 660515
3,7-Diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 580199
1,5-Dimethyl-3,7-di(prop-2-yn-1-yl)-3,7-diazabicyclo-[3.3.1]nonan-9-one
CID 145994979
1,5-Dimethyl-3,7-dipentanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 649912
3,7-Diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 707430
3,7-Diacetyl-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 756628
1,3,5,7-Tetramethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 14942463
1,5-Dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 832217
3-Acetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 172640367
3,7-Dibutanoyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 802591

Frequently Asked Questions

What is the IUPAC name of 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 166626129) is 1,5-dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(CC(C1=O)(CN(C2)C(=O)C#C)C)C(=O)C#C.
What is the InChIKey of 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is MHJXNBLYALBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-5-11(18)16-7-14(3)9-17(12(19)6-2)10-15(4,8-16)13(14)20/h1-2H,7-10H2,3-4H3.
What are the key properties of 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 272.30 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-Dimethyl-3,7-di(prop-2-ynoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 166626129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).