(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C15H23N7O3S — CID 72912551

IUPAC(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C15H23N7O3S/c1-19(2)26(24,25)21-7-11-3-4-13(9-21)20(6-11)8-12-5-14(23)22-15(18-12)16-10-17-22/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,16,17,18)/t11-,13-/m1/s1
InChIKeyPTYNIJNICKAGQB-DGCLKSJQSA-N
MW381.46 g/mol
LogP-0.88
Rot. Bonds4

About (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 72912551) has the molecular formula C15H23N7O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID72912551
Molecular FormulaC15H23N7O3S
Molecular Weight381.46 g/mol
Exact Mass381.16
IUPAC Name(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C15H23N7O3S/c1-19(2)26(24,25)21-7-11-3-4-13(9-21)20(6-11)8-12-5-14(23)22-15(18-12)16-10-17-22/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,16,17,18)/t11-,13-/m1/s1
InChIKeyPTYNIJNICKAGQB-DGCLKSJQSA-N
XLogP-0.88
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 72912551) is (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is PTYNIJNICKAGQB-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H23N7O3S/c1-19(2)26(24,25)21-7-11-3-4-13(9-21)20(6-11)8-12-5-14(23)22-15(18-12)16-10-17-22/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,16,17,18)/t11-,13-/m1/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 381.46 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 72912551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).