[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone

C18H26N4O3S — CID 164636331

IUPAC[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
SMILESO=C(C1CCCCCC1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H26N4O3S/c23-17(14-6-3-1-2-4-7-14)21-10-11-22(18-19-8-5-9-20-18)16-13-26(24,25)12-15(16)21/h5,8-9,14-16H,1-4,6-7,10-13H2/t15-,16+/m1/s1
InChIKeyCNLOLGLIGHMQJO-CVEARBPZSA-N
MW378.50 g/mol
LogP1.26
Rot. Bonds2

About [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone

[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone (PubChem CID 164636331) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
PubChem CID164636331
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
SMILESO=C(C1CCCCCC1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H26N4O3S/c23-17(14-6-3-1-2-4-7-14)21-10-11-22(18-19-8-5-9-20-18)16-13-26(24,25)12-15(16)21/h5,8-9,14-16H,1-4,6-7,10-13H2/t15-,16+/m1/s1
InChIKeyCNLOLGLIGHMQJO-CVEARBPZSA-N
XLogP1.26
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone with MolForge

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
CID 70761260
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-morpholin-4-ylmethanone
CID 70742817
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72927924
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70731919
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308
1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 156604416
2-[(4aS,7aR)-4-(cyclohexanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133133119
5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one
CID 70776745
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 98762961
[(4aR,7aS)-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70762297
[(4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70757424
tert-butyl 1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 132899431

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone?
The IUPAC name of [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone (CID 164636331) is [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone.
What is the SMILES notation for [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone?
The canonical SMILES for [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone is O=C(C1CCCCCC1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone?
The InChIKey is CNLOLGLIGHMQJO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N4O3S/c23-17(14-6-3-1-2-4-7-14)21-10-11-22(18-19-8-5-9-20-18)16-13-26(24,25)12-15(16)21/h5,8-9,14-16H,1-4,6-7,10-13H2/t15-,16+/m1/s1.
What are the key properties of [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone?
[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone has a molecular weight of 378.50 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone is sourced from PubChem (CID 164636331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).