5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride

C21H22Cl2N4O3 — CID 120656615

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H20N4O3.2ClH/c26-19(24-11-15-8-23-9-16(15)12-24)14-1-2-17-18(7-14)21(28)25(20(17)27)10-13-3-5-22-6-4-13;;/h1-7,15-16,23H,8-12H2;2*1H/t15-,16+;;
InChIKeyRVCJZRDEDWAZJZ-TYIJTUDGSA-N
MW449.34 g/mol
LogP2.01
Rot. Bonds3

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride (PubChem CID 120656615) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
PubChem CID120656615
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H20N4O3.2ClH/c26-19(24-11-15-8-23-9-16(15)12-24)14-1-2-17-18(7-14)21(28)25(20(17)27)10-13-3-5-22-6-4-13;;/h1-7,15-16,23H,8-12H2;2*1H/t15-,16+;;
InChIKeyRVCJZRDEDWAZJZ-TYIJTUDGSA-N
XLogP2.01
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 9489440
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 119468549
5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 120807163
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
CID 120575696
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2500901
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
5-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 47015884

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride (CID 120656615) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride is Cl.Cl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The InChIKey is RVCJZRDEDWAZJZ-TYIJTUDGSA-N. The full InChI is InChI=1S/C21H20N4O3.2ClH/c26-19(24-11-15-8-23-9-16(15)12-24)14-1-2-17-18(7-14)21(28)25(20(17)27)10-13-3-5-22-6-4-13;;/h1-7,15-16,23H,8-12H2;2*1H/t15-,16+;;.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride has a molecular weight of 449.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 120656615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).