3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C13H15N5O3S — CID 67278113

IUPAC3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C13H15N5O3S/c1-22(20,21)17-5-3-8(7-17)18-11-9-2-4-14-12(9)15-6-10(11)16-13(18)19/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)(H,16,19)/t8-/m0/s1
InChIKeyNUMCACVRNMLLFU-QMMMGPOBSA-N
MW321.36 g/mol
LogP0.41
Rot. Bonds2

About 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278113) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278113
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C13H15N5O3S/c1-22(20,21)17-5-3-8(7-17)18-11-9-2-4-14-12(9)15-6-10(11)16-13(18)19/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)(H,16,19)/t8-/m0/s1
InChIKeyNUMCACVRNMLLFU-QMMMGPOBSA-N
XLogP0.41
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 67277965
3-oxo-3-[(3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]propanenitrile
CID 67278525
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277690
3-[(3R)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 91567383
N-[3-oxo-3-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1-phenylprop-1-en-2-yl]acetamide
CID 91055095
3-[(1R,3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)cyclohexyl]prop-2-enoic acid
CID 91058422
3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 66959414
5-chloro-N-(1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 58896827
3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 90936932

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278113) is 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CS(=O)(=O)N1CC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is NUMCACVRNMLLFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-22(20,21)17-5-3-8(7-17)18-11-9-2-4-14-12(9)15-6-10(11)16-13(18)19/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)(H,16,19)/t8-/m0/s1.
What are the key properties of 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 321.36 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67278113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).