(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H22Cl2N2O5 — CID 129419680

IUPAC(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)c1
InChIInChI=1S/C27H22Cl2N2O5/c1-36-18-9-5-8-16(12-18)23-21-22(27(30-23,26(34)35)14-15-6-3-2-4-7-15)25(33)31(24(21)32)20-11-10-17(28)13-19(20)29/h2-13,21-23,30H,14H2,1H3,(H,34,35)/t21-,22-,23+,27+/m1/s1
InChIKeyNLKOOUQWISKXDO-LAWREARLSA-N
MW525.39 g/mol
LogP4.52
Rot. Bonds6

About (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 129419680) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID129419680
Molecular FormulaC27H22Cl2N2O5
Molecular Weight525.39 g/mol
Exact Mass524.09
IUPAC Name(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)c1
InChIInChI=1S/C27H22Cl2N2O5/c1-36-18-9-5-8-16(12-18)23-21-22(27(30-23,26(34)35)14-15-6-3-2-4-7-15)25(33)31(24(21)32)20-11-10-17(28)13-19(20)29/h2-13,21-23,30H,14H2,1H3,(H,34,35)/t21-,22-,23+,27+/m1/s1
InChIKeyNLKOOUQWISKXDO-LAWREARLSA-N
XLogP4.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 129419680) is (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)c1.
What is the InChIKey of (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NLKOOUQWISKXDO-LAWREARLSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-36-18-9-5-8-16(12-18)23-21-22(27(30-23,26(34)35)14-15-6-3-2-4-7-15)25(33)31(24(21)32)20-11-10-17(28)13-19(20)29/h2-13,21-23,30H,14H2,1H3,(H,34,35)/t21-,22-,23+,27+/m1/s1.
What are the key properties of (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 525.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).