(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C22H27N5O3S — CID 97439128

IUPAC(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)[C@@H]2CN(c4ncccn4)C[C@@H]2C(=O)N3C)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-4-6-17(7-5-16)31(29,30)27-12-8-22(9-13-27)19-15-26(21-23-10-3-11-24-21)14-18(19)20(28)25(22)2/h3-7,10-11,18-19H,8-9,12-15H2,1-2H3/t18-,19+/m0/s1
InChIKeyAJUIGMAUPVOLHA-RBUKOAKNSA-N
MW441.56 g/mol
LogP1.53
Rot. Bonds3

About (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 97439128) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID97439128
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)[C@@H]2CN(c4ncccn4)C[C@@H]2C(=O)N3C)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-4-6-17(7-5-16)31(29,30)27-12-8-22(9-13-27)19-15-26(21-23-10-3-11-24-21)14-18(19)20(28)25(22)2/h3-7,10-11,18-19H,8-9,12-15H2,1-2H3/t18-,19+/m0/s1
InChIKeyAJUIGMAUPVOLHA-RBUKOAKNSA-N
XLogP1.53
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one with MolForge

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Related Compounds

(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439131
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1'-(4-methylphenyl)sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]
CID 71098992
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 23609654
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 52567580

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 97439128) is (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)[C@@H]2CN(c4ncccn4)C[C@@H]2C(=O)N3C)cc1.
What is the InChIKey of (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is AJUIGMAUPVOLHA-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-4-6-17(7-5-16)31(29,30)27-12-8-22(9-13-27)19-15-26(21-23-10-3-11-24-21)14-18(19)20(28)25(22)2/h3-7,10-11,18-19H,8-9,12-15H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 441.56 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-1'-(4-methylphenyl)sulfonyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 97439128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).