(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C25H33N3O3S — CID 155874912

IUPAC(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCN(CC)c1ccc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H33N3O3S/c1-4-26(5-2)21-10-6-19(7-11-21)17-27-15-14-23-24(27)16-25(29)28(23)18-20-8-12-22(13-9-20)32(3,30)31/h6-13,23-24H,4-5,14-18H2,1-3H3/t23-,24-/m0/s1
InChIKeyWPFYEKSTABPUFJ-ZEQRLZLVSA-N
MW455.62 g/mol
LogP3.31
Rot. Bonds8

About (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 155874912) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID155874912
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCN(CC)c1ccc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H33N3O3S/c1-4-26(5-2)21-10-6-19(7-11-21)17-27-15-14-23-24(27)16-25(29)28(23)18-20-8-12-22(13-9-20)32(3,30)31/h6-13,23-24H,4-5,14-18H2,1-3H3/t23-,24-/m0/s1
InChIKeyWPFYEKSTABPUFJ-ZEQRLZLVSA-N
XLogP3.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 145223146
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
CID 2846006
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165420670
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685476
3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 98777131
2-[(2S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 99937922

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 155874912) is (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCN(CC)c1ccc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is WPFYEKSTABPUFJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-26(5-2)21-10-6-19(7-11-21)17-27-15-14-23-24(27)16-25(29)28(23)18-20-8-12-22(13-9-20)32(3,30)31/h6-13,23-24H,4-5,14-18H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 455.62 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 155874912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).