5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione

C15H22N4O5S — CID 110143237

IUPAC5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESC[C@]12C[C@H]3CN(S(=O)(=O)c4c[nH]c(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O
InChIInChI=1S/C15H22N4O5S/c1-15-4-9-7-19(6-8(12(15)20)2-3-11(15)17-9)25(23,24)10-5-16-14(22)18-13(10)21/h5,8-9,11-12,17,20H,2-4,6-7H2,1H3,(H2,16,18,21,22)/t8-,9-,11-,12+,15-/m0/s1
InChIKeyXOCZPFGZYNLVKX-SLGKOLSLSA-N
MW370.43 g/mol
LogP-1.42
Rot. Bonds2

About 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione

5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 110143237) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID110143237
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Name5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESC[C@]12C[C@H]3CN(S(=O)(=O)c4c[nH]c(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O
InChIInChI=1S/C15H22N4O5S/c1-15-4-9-7-19(6-8(12(15)20)2-3-11(15)17-9)25(23,24)10-5-16-14(22)18-13(10)21/h5,8-9,11-12,17,20H,2-4,6-7H2,1H3,(H2,16,18,21,22)/t8-,9-,11-,12+,15-/m0/s1
InChIKeyXOCZPFGZYNLVKX-SLGKOLSLSA-N
XLogP-1.42
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione (CID 110143237) is 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione is C[C@]12C[C@H]3CN(S(=O)(=O)c4c[nH]c(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O.
What is the InChIKey of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XOCZPFGZYNLVKX-SLGKOLSLSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-15-4-9-7-19(6-8(12(15)20)2-3-11(15)17-9)25(23,24)10-5-16-14(22)18-13(10)21/h5,8-9,11-12,17,20H,2-4,6-7H2,1H3,(H2,16,18,21,22)/t8-,9-,11-,12+,15-/m0/s1.
What are the key properties of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 370.43 g/mol, XLogP of -1.42, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 110143237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).