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

C19H28N4O4S — CID 136797066

IUPAC2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCN(C(=O)C4CCCCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C19H28N4O4S/c1-28(26,27)23-10-8-15-16(12-23)20-17(21-18(15)24)14-7-9-22(11-14)19(25)13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,20,21,24)
InChIKeyMGZDKNZODUOYFO-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.98
Rot. Bonds3

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

2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136797066) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136797066
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCN(C(=O)C4CCCCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C19H28N4O4S/c1-28(26,27)23-10-8-15-16(12-23)20-17(21-18(15)24)14-7-9-22(11-14)19(25)13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,20,21,24)
InChIKeyMGZDKNZODUOYFO-UHFFFAOYSA-N
XLogP0.98
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136797066) is 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc(C3CCN(C(=O)C4CCCCC4)C3)[nH]c2=O)C1.
What is the InChIKey of 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MGZDKNZODUOYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-28(26,27)23-10-8-15-16(12-23)20-17(21-18(15)24)14-7-9-22(11-14)19(25)13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,20,21,24).
What are the key properties of 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 408.52 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136797066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).