(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C19H26N2O3S — CID 7384570

IUPAC(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)C1
InChIInChI=1S/C19H26N2O3S/c1-12-7-13(2)11-20(10-12)25(23,24)16-8-15-5-4-6-21-18(15)17(9-16)14(3)19(21)22/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyWNUKQNDDUSDTPT-MCIONIFRSA-N
MW362.50 g/mol
LogP2.75
Rot. Bonds2

About (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7384570) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7384570
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)C1
InChIInChI=1S/C19H26N2O3S/c1-12-7-13(2)11-20(10-12)25(23,24)16-8-15-5-4-6-21-18(15)17(9-16)14(3)19(21)22/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyWNUKQNDDUSDTPT-MCIONIFRSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 7526732
6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 16803352
(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7526734
(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7384588
(3R)-N-[(2S)-butan-2-yl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526762
(3R)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161351
(3S)-3-methyl-2-oxo-N-propyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526715
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
(3R)-N-(4-bromophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 51467867
(3R)-N-(4-fluorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526812
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 18578020
(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526711

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7384570) is (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)C1.
What is the InChIKey of (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is WNUKQNDDUSDTPT-MCIONIFRSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-12-7-13(2)11-20(10-12)25(23,24)16-8-15-5-4-6-21-18(15)17(9-16)14(3)19(21)22/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 362.50 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7384570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).