(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C21H27N3O3 — CID 91906020

IUPAC(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-5-7-16(8-6-15)12-22-13-17-18(14-22)21(27)24(20(17)26)11-3-10-23-9-2-4-19(23)25/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18+
InChIKeySCHCPOZHWJCDFI-HDICACEKSA-N
MW369.47 g/mol
LogP1.42
Rot. Bonds6

About (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91906020) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91906020
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-5-7-16(8-6-15)12-22-13-17-18(14-22)21(27)24(20(17)26)11-3-10-23-9-2-4-19(23)25/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18+
InChIKeySCHCPOZHWJCDFI-HDICACEKSA-N
XLogP1.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610636
(3aR,6aS)-2-[(3,5-dimethoxyphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906023
2-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610633
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
1-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]piperidin-2-one
CID 143469625
(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
CID 165423646
4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159349
2,5-dimethyl-4-(4-methylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrole-3-carboxamide
CID 3436273
(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
CID 96578839
(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916045
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide
CID 39515012
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9130268

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91906020) is (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is SCHCPOZHWJCDFI-HDICACEKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-5-7-16(8-6-15)12-22-13-17-18(14-22)21(27)24(20(17)26)11-3-10-23-9-2-4-19(23)25/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18+.
What are the key properties of (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 369.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91906020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).