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

C21H32N4O4S — CID 136796182

IUPAC2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(C(=O)CC4CCCCC4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C21H32N4O4S/c1-30(28,29)25-11-9-18-17(14-25)21(27)23-20(22-18)16-8-5-10-24(13-16)19(26)12-15-6-3-2-4-7-15/h15-16H,2-14H2,1H3,(H,22,23,27)
InChIKeyMGRQFIKTQKLHMM-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.76
Rot. Bonds4

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

2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796182) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796182
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(C(=O)CC4CCCCC4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C21H32N4O4S/c1-30(28,29)25-11-9-18-17(14-25)21(27)23-20(22-18)16-8-5-10-24(13-16)19(26)12-15-6-3-2-4-7-15/h15-16H,2-14H2,1H3,(H,22,23,27)
InChIKeyMGRQFIKTQKLHMM-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(Cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797066
(1S,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676366
(1R,10R)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676367
2-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136676470
(1S,10R)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763856
(1R,10S)-5-methyl-13-(1-methylsulfonylpiperidine-4-carbonyl)-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763857
2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766585
2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766586
2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766587
2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766588
2-[(2R)-1-acetylpiperidin-2-yl]-6-(cyclohexanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774854
2-[(2S)-1-acetylpiperidin-2-yl]-6-(cyclohexanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774855

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796182) is 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc(C3CCCN(C(=O)CC4CCCCC4)C3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MGRQFIKTQKLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-30(28,29)25-11-9-18-17(14-25)21(27)23-20(22-18)16-8-5-10-24(13-16)19(26)12-15-6-3-2-4-7-15/h15-16H,2-14H2,1H3,(H,22,23,27).
What are the key properties of 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).