(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

C14H22N4OS — CID 135107059

IUPAC(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCSc1ncc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cn1
InChIInChI=1S/C14H22N4OS/c1-17-5-12-7-18(13(8-17)10-19-9-12)6-11-3-15-14(20-2)16-4-11/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyUYUNVUIDQHRTHQ-STQMWFEESA-N
MW294.42 g/mol
LogP0.96
Rot. Bonds3

About (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135107059) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135107059
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCSc1ncc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cn1
InChIInChI=1S/C14H22N4OS/c1-17-5-12-7-18(13(8-17)10-19-9-12)6-11-3-15-14(20-2)16-4-11/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyUYUNVUIDQHRTHQ-STQMWFEESA-N
XLogP0.96
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135107059) is (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is CSc1ncc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cn1.
What is the InChIKey of (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is UYUNVUIDQHRTHQ-STQMWFEESA-N. The full InChI is InChI=1S/C14H22N4OS/c1-17-5-12-7-18(13(8-17)10-19-9-12)6-11-3-15-14(20-2)16-4-11/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 294.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135107059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).