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

C20H30N4O4S — CID 136850794

IUPAC2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)CC4CCCCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C20H30N4O4S/c1-29(27,28)24-10-8-16-17(13-24)21-19(22-20(16)26)15-7-9-23(12-15)18(25)11-14-5-3-2-4-6-14/h14-15H,2-13H2,1H3,(H,21,22,26)/t15-/m0/s1
InChIKeyJZZHKSJMPQMNAG-HNNXBMFYSA-N
MW422.55 g/mol
LogP1.37
Rot. Bonds4

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

2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136850794) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136850794
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)CC4CCCCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C20H30N4O4S/c1-29(27,28)24-10-8-16-17(13-24)21-19(22-20(16)26)15-7-9-23(12-15)18(25)11-14-5-3-2-4-6-14/h14-15H,2-13H2,1H3,(H,21,22,26)/t15-/m0/s1
InChIKeyJZZHKSJMPQMNAG-HNNXBMFYSA-N
XLogP1.37
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797067
7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774752
2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892041
2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850459
7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891612
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681577
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891675
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136850794) is 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)CC4CCCCC4)C3)[nH]c2=O)C1.
What is the InChIKey of 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JZZHKSJMPQMNAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-29(27,28)24-10-8-16-17(13-24)21-19(22-20(16)26)15-7-9-23(12-15)18(25)11-14-5-3-2-4-6-14/h14-15H,2-13H2,1H3,(H,21,22,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 422.55 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136850794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).