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

C20H32N4O4S — CID 136892129

IUPAC2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(CC)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(=O)(=O)CC)CC2
InChIInChI=1S/C20H32N4O4S/c1-4-14(5-2)20(26)24-11-8-7-9-17(24)18-21-16-10-12-23(29(27,28)6-3)13-15(16)19(25)22-18/h14,17H,4-13H2,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyRWDVDSWNKAPLIW-KRWDZBQOSA-N
MW424.57 g/mol
LogP1.97
Rot. Bonds6

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

2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892129) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136892129
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(CC)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(=O)(=O)CC)CC2
InChIInChI=1S/C20H32N4O4S/c1-4-14(5-2)20(26)24-11-8-7-9-17(24)18-21-16-10-12-23(29(27,28)6-3)13-15(16)19(25)22-18/h14,17H,4-13H2,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyRWDVDSWNKAPLIW-KRWDZBQOSA-N
XLogP1.97
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.97
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-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892407
6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892376
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796409
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
7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796658
2-[(2R)-1-(2-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763325
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892112
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
6-acetyl-2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774869

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892129) is 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCC(CC)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(=O)(=O)CC)CC2.
What is the InChIKey of 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RWDVDSWNKAPLIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-4-14(5-2)20(26)24-11-8-7-9-17(24)18-21-16-10-12-23(29(27,28)6-3)13-15(16)19(25)22-18/h14,17H,4-13H2,1-3H3,(H,21,22,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).