2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H32N4O4S — CID 136796389

IUPAC2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(C3CCCCN3C(=O)C3CCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C21H32N4O4S/c1-2-30(28,29)24-13-11-17-16(14-24)20(26)23-19(22-17)18-10-6-7-12-25(18)21(27)15-8-4-3-5-9-15/h15,18H,2-14H2,1H3,(H,22,23,26)
InChIKeySTAKIUCOOIHZDV-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.11
Rot. Bonds4

About 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796389) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796389
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(C3CCCCN3C(=O)C3CCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C21H32N4O4S/c1-2-30(28,29)24-13-11-17-16(14-24)20(26)23-19(22-17)18-10-6-7-12-25(18)21(27)15-8-4-3-5-9-15/h15,18H,2-14H2,1H3,(H,22,23,26)
InChIKeySTAKIUCOOIHZDV-UHFFFAOYSA-N
XLogP2.11
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796389) is 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc(C3CCCCN3C(=O)C3CCCCC3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is STAKIUCOOIHZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-2-30(28,29)24-13-11-17-16(14-24)20(26)23-19(22-17)18-10-6-7-12-25(18)21(27)15-8-4-3-5-9-15/h15,18H,2-14H2,1H3,(H,22,23,26).
What are the key properties of 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).