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

C16H24N4O5S — CID 110143236

IUPAC5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCN1[C@@H]2CN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C16H24N4O5S/c1-16-5-10-8-20(7-9(13(16)21)3-4-12(16)19(10)2)26(24,25)11-6-17-15(23)18-14(11)22/h6,9-10,12-13,21H,3-5,7-8H2,1-2H3,(H2,17,18,22,23)/t9-,10-,12-,13+,16-/m0/s1
InChIKeyRPLNWLIIARCMCR-SFTUUXBHSA-N
MW384.46 g/mol
LogP-1.08
Rot. Bonds2

About 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 110143236) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID110143236
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCN1[C@@H]2CN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C16H24N4O5S/c1-16-5-10-8-20(7-9(13(16)21)3-4-12(16)19(10)2)26(24,25)11-6-17-15(23)18-14(11)22/h6,9-10,12-13,21H,3-5,7-8H2,1-2H3,(H2,17,18,22,23)/t9-,10-,12-,13+,16-/m0/s1
InChIKeyRPLNWLIIARCMCR-SFTUUXBHSA-N
XLogP-1.08
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-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-1,12-dimethyl-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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione (CID 110143236) is 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-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-1,12-dimethyl-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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione is CN1[C@@H]2CN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O.
What is the InChIKey of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is RPLNWLIIARCMCR-SFTUUXBHSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-16-5-10-8-20(7-9(13(16)21)3-4-12(16)19(10)2)26(24,25)11-6-17-15(23)18-14(11)22/h6,9-10,12-13,21H,3-5,7-8H2,1-2H3,(H2,17,18,22,23)/t9-,10-,12-,13+,16-/m0/s1.
What are the key properties of 5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 384.46 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 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-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 110143236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).