5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one

C19H28N2O — CID 3075666

IUPAC5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one
SMILESCC12CN3CC(C)(CN(C1)C31C3CC4CC(C3)CC1C4)C2=O
InChIInChI=1S/C19H28N2O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)19(20)14-4-12-3-13(6-14)7-15(19)5-12/h12-15H,3-11H2,1-2H3
InChIKeyVUXOICNIGZQTQR-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.37
Rot. Bonds

About 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one

5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one (PubChem CID 3075666) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one.

Molecular Properties

Compound Name5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one
PubChem CID3075666
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one
SMILESCC12CN3CC(C)(CN(C1)C31C3CC4CC(C3)CC1C4)C2=O
InChIInChI=1S/C19H28N2O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)19(20)14-4-12-3-13(6-14)7-15(19)5-12/h12-15H,3-11H2,1-2H3
InChIKeyVUXOICNIGZQTQR-UHFFFAOYSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one?
The IUPAC name of 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one (CID 3075666) is 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one.
What is the SMILES notation for 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one?
The canonical SMILES for 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one is CC12CN3CC(C)(CN(C1)C31C3CC4CC(C3)CC1C4)C2=O.
What is the InChIKey of 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one?
The InChIKey is VUXOICNIGZQTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)19(20)14-4-12-3-13(6-14)7-15(19)5-12/h12-15H,3-11H2,1-2H3.
What are the key properties of 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one?
5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one has a molecular weight of 300.45 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethylspiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,2'-adamantane]-6-one is sourced from PubChem (CID 3075666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).