7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C14H27N3O3S — CID 114947914

IUPAC7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O3S/c1-13(2)12-11(4-9-20-12)14(13,15)10-16-5-7-17(8-6-16)21(3,18)19/h11-12H,4-10,15H2,1-3H3
InChIKeyJDLDRHWYCZSWIT-UHFFFAOYSA-N
MW317.46 g/mol
LogP-0.29
Rot. Bonds3

About 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947914) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947914
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O3S/c1-13(2)12-11(4-9-20-12)14(13,15)10-16-5-7-17(8-6-16)21(3,18)19/h11-12H,4-10,15H2,1-3H3
InChIKeyJDLDRHWYCZSWIT-UHFFFAOYSA-N
XLogP-0.29
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947914) is 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C2OCCC2C1(N)CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is JDLDRHWYCZSWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-13(2)12-11(4-9-20-12)14(13,15)10-16-5-7-17(8-6-16)21(3,18)19/h11-12H,4-10,15H2,1-3H3.
What are the key properties of 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 317.46 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).