(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

C18H27N5O2S — CID 164632221

IUPAC(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCC5(CCCC5)C4)n3)[C@H]2C1
InChIInChI=1S/C18H27N5O2S/c24-26(25)11-14-15(12-26)23(10-8-19-14)16-3-7-20-17(21-16)22-9-6-18(13-22)4-1-2-5-18/h3,7,14-15,19H,1-2,4-6,8-13H2/t14-,15+/m1/s1
InChIKeyLGJIAHXVIGTYSZ-CABCVRRESA-N
MW377.51 g/mol
LogP0.82
Rot. Bonds2

About (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 164632221) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID164632221
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCC5(CCCC5)C4)n3)[C@H]2C1
InChIInChI=1S/C18H27N5O2S/c24-26(25)11-14-15(12-26)23(10-8-19-14)16-3-7-20-17(21-16)22-9-6-18(13-22)4-1-2-5-18/h3,7,14-15,19H,1-2,4-6,8-13H2/t14-,15+/m1/s1
InChIKeyLGJIAHXVIGTYSZ-CABCVRRESA-N
XLogP0.82
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 164632221) is (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCC5(CCCC5)C4)n3)[C@H]2C1.
What is the InChIKey of (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is LGJIAHXVIGTYSZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N5O2S/c24-26(25)11-14-15(12-26)23(10-8-19-14)16-3-7-20-17(21-16)22-9-6-18(13-22)4-1-2-5-18/h3,7,14-15,19H,1-2,4-6,8-13H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 377.51 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[2-(2-azaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 164632221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).