2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H30N4O3S — CID 136891275

IUPAC2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2=O)C1
InChIInChI=1S/C23H30N4O3S/c1-15(2)26-12-10-19-20(14-26)24-22(25-23(19)28)21-7-4-11-27(21)31(29,30)18-9-8-16-5-3-6-17(16)13-18/h8-9,13,15,21H,3-7,10-12,14H2,1-2H3,(H,24,25,28)/t21-/m0/s1
InChIKeyRYEQZHLLQCVYJY-NRFANRHFSA-N
MW442.59 g/mol
LogP2.55
Rot. Bonds4

About 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891275) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891275
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2=O)C1
InChIInChI=1S/C23H30N4O3S/c1-15(2)26-12-10-19-20(14-26)24-22(25-23(19)28)21-7-4-11-27(21)31(29,30)18-9-8-16-5-3-6-17(16)13-18/h8-9,13,15,21H,3-7,10-12,14H2,1-2H3,(H,24,25,28)/t21-/m0/s1
InChIKeyRYEQZHLLQCVYJY-NRFANRHFSA-N
XLogP2.55
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860929
2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891270
2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891253
2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090401
2-[(2R)-1-(5-fluoro-1-methylindole-2-carbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891262
2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735109
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
2-[(2R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136861029
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2S)-2-(2-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51856369
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanone
CID 63846556

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891275) is 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RYEQZHLLQCVYJY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15(2)26-12-10-19-20(14-26)24-22(25-23(19)28)21-7-4-11-27(21)31(29,30)18-9-8-16-5-3-6-17(16)13-18/h8-9,13,15,21H,3-7,10-12,14H2,1-2H3,(H,24,25,28)/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 442.59 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).