7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C19H31N3O5S — CID 55508760

IUPAC7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(=O)N3CCOCC3)CC1)C(=O)C2
InChIInChI=1S/C19H31N3O5S/c1-18(2)15-3-4-19(18,16(23)13-15)14-28(25,26)22-7-5-20(6-8-22)17(24)21-9-11-27-12-10-21/h15H,3-14H2,1-2H3
InChIKeyBDQRLNOBLPZSOP-UHFFFAOYSA-N
MW413.54 g/mol
LogP0.78
Rot. Bonds3

About 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 55508760) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID55508760
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(=O)N3CCOCC3)CC1)C(=O)C2
InChIInChI=1S/C19H31N3O5S/c1-18(2)15-3-4-19(18,16(23)13-15)14-28(25,26)22-7-5-20(6-8-22)17(24)21-9-11-27-12-10-21/h15H,3-14H2,1-2H3
InChIKeyBDQRLNOBLPZSOP-UHFFFAOYSA-N
XLogP0.78
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 91642031
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1S,4S)-1-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124727571
(1R,4S)-1-[[(2R)-2-[(1R)-1-aminoethyl]morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100910376
1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2989050

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 55508760) is 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(=O)N3CCOCC3)CC1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is BDQRLNOBLPZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-18(2)15-3-4-19(18,16(23)13-15)14-28(25,26)22-7-5-20(6-8-22)17(24)21-9-11-27-12-10-21/h15H,3-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 413.54 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 55508760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).