(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

C22H29N3O5 — CID 91906023

IUPAC(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
SMILESCOc1cc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc(OC)c1
InChIInChI=1S/C22H29N3O5/c1-29-16-9-15(10-17(11-16)30-2)12-23-13-18-19(14-23)22(28)25(21(18)27)8-4-7-24-6-3-5-20(24)26/h9-11,18-19H,3-8,12-14H2,1-2H3/t18-,19+
InChIKeyLGMFDEUDBMLENG-KDURUIRLSA-N
MW415.49 g/mol
LogP1.13
Rot. Bonds8

About (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

(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 (PubChem CID 91906023) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91906023
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(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
SMILESCOc1cc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc(OC)c1
InChIInChI=1S/C22H29N3O5/c1-29-16-9-15(10-17(11-16)30-2)12-23-13-18-19(14-23)22(28)25(21(18)27)8-4-7-24-6-3-5-20(24)26/h9-11,18-19H,3-8,12-14H2,1-2H3/t18-,19+
InChIKeyLGMFDEUDBMLENG-KDURUIRLSA-N
XLogP1.13
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905947
5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141817
(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905961
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9130268
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
methyl 3-methoxy-5-[2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl]benzoate
CID 72864584
(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673491

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN2C[C@@H]3C(=O)N(CCCN4CCCC4=O)C(=O)[C@@H]3C2)cc(OC)c1.
What is the InChIKey of (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?
The InChIKey is LGMFDEUDBMLENG-KDURUIRLSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-29-16-9-15(10-17(11-16)30-2)12-23-13-18-19(14-23)22(28)25(21(18)27)8-4-7-24-6-3-5-20(24)26/h9-11,18-19H,3-8,12-14H2,1-2H3/t18-,19+.
What are the key properties of (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?
(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 has a molecular weight of 415.49 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91906023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).