(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H24N4OS — CID 155545236

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1nccc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4OS/c1-23-17-18-8-7-15(19-17)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyAINQNORGBQHIAP-KGLIPLIRSA-N
MW332.47 g/mol
LogP2.43
Rot. Bonds4

About (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155545236) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155545236
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1nccc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C17H24N4OS/c1-23-17-18-8-7-15(19-17)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyAINQNORGBQHIAP-KGLIPLIRSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155545236) is (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CSc1nccc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AINQNORGBQHIAP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-23-17-18-8-7-15(19-17)20-10-13-5-6-14(11-20)21(16(13)22)9-12-3-2-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 332.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).