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

C14H17N5O3S — CID 67277840

IUPAC3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H17N5O3S/c1-23(21,22)18-6-2-3-9(8-18)19-12-10-4-5-15-13(10)16-7-11(12)17-14(19)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)(H,17,20)/t9-/m0/s1
InChIKeyGPRWLHGQVZHOPZ-VIFPVBQESA-N
MW335.39 g/mol
LogP0.80
Rot. Bonds2

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

3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67277840) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67277840
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C14H17N5O3S/c1-23(21,22)18-6-2-3-9(8-18)19-12-10-4-5-15-13(10)16-7-11(12)17-14(19)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)(H,17,20)/t9-/m0/s1
InChIKeyGPRWLHGQVZHOPZ-VIFPVBQESA-N
XLogP0.80
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67277840) is 3-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is GPRWLHGQVZHOPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-23(21,22)18-6-2-3-9(8-18)19-12-10-4-5-15-13(10)16-7-11(12)17-14(19)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)(H,17,20)/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3S)-1-methylsulfonylpiperidin-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 335.39 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-methylsulfonylpiperidin-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 67277840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).