2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate

C12H22N2O2 — CID 155920342

IUPAC2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate
SMILESCC12CN3CC(C)(CN(C1)C3(C)C)C2=O.O
InChIInChI=1S/C12H20N2O.H2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15;/h5-8H2,1-4H3;1H2
InChIKeyCJBMWDXGGNCFPO-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.12
Rot. Bonds

About 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate

2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate (PubChem CID 155920342) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate.

Molecular Properties

Compound Name2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate
PubChem CID155920342
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate
SMILESCC12CN3CC(C)(CN(C1)C3(C)C)C2=O.O
InChIInChI=1S/C12H20N2O.H2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15;/h5-8H2,1-4H3;1H2
InChIKeyCJBMWDXGGNCFPO-UHFFFAOYSA-N
XLogP0.12
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 2,2,5,7-tetramethyl-
CID 596440
5,7-Diisopropyl-2,2-dimethyl-1,3-diazaadamantan-6-one
CID 808569
5,7-Dimethyl-1,3-diazaadamantan-6-one
CID 586797
Spiro(cyclohexane-1,2'-(1,3)diazatricyclo(3.3.1.1(sup 3,7))decan)-6'-one, 5',7'-dimethyl-
CID 689311
Spiro(cyclopentane-1,2'-(1,3)diazatricyclo(3.3.1.1(sup 3,7))decan)-6'-one, 5',7'-dimethyl-
CID 703056
1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 5,7-dimethyl-2-ethyl-
CID 1738129
5,7-dimethyltetrahydro-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-pyran]-6-one
CID 753293
1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 5,7-dimethyl-, hydrochloride
CID 3075224
2-Ethyl-2,5-dimethyl-7-propyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 714304
5-Methyl-7-propyl-1,3-diazaadamantan-6-one
CID 597301
2-Cyclohexyl-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 702974
2-Butyl-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 2055141

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate?
The IUPAC name of 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate (CID 155920342) is 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate.
What is the SMILES notation for 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate?
The canonical SMILES for 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate is CC12CN3CC(C)(CN(C1)C3(C)C)C2=O.O.
What is the InChIKey of 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate?
The InChIKey is CJBMWDXGGNCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.H2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15;/h5-8H2,1-4H3;1H2.
What are the key properties of 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate?
2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate has a molecular weight of 226.32 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7-tetramethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one;hydrate is sourced from PubChem (CID 155920342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).