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

C19H28N4O4S — CID 136892407

IUPAC2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1
InChIInChI=1S/C19H28N4O4S/c1-2-28(26,27)22-11-9-14-15(12-22)20-17(21-18(14)24)16-8-3-4-10-23(16)19(25)13-6-5-7-13/h13,16H,2-12H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyIIOJOQAABIKJNV-INIZCTEOSA-N
MW408.52 g/mol
LogP1.33
Rot. Bonds4

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

2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892407) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136892407
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1
InChIInChI=1S/C19H28N4O4S/c1-2-28(26,27)22-11-9-14-15(12-22)20-17(21-18(14)24)16-8-3-4-10-23(16)19(25)13-6-5-7-13/h13,16H,2-12H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyIIOJOQAABIKJNV-INIZCTEOSA-N
XLogP1.33
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796663
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892414
2-[(2S)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735160
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735159
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796697
7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796658
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-[(2R)-1-(cyclopentanecarbonyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774689
2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892129
7-cyclohexyl-2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774794
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682
7-methylsulfonyl-2-[(2S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158744

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136892407) is 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IIOJOQAABIKJNV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-2-28(26,27)22-11-9-14-15(12-22)20-17(21-18(14)24)16-8-3-4-10-23(16)19(25)13-6-5-7-13/h13,16H,2-12H2,1H3,(H,20,21,24)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 408.52 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).