(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H21ClN4O6 — CID 40842107

IUPAC(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@H]2N[C@](Cc3cnc[nH]3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C24H21ClN4O6/c1-35-16-4-2-3-15(20(16)30)19-17-18(24(28-19,23(33)34)9-13-10-26-11-27-13)22(32)29(21(17)31)14-7-5-12(25)6-8-14/h2-8,10-11,17-19,28,30H,9H2,1H3,(H,26,27)(H,33,34)/t17-,18+,19-,24+/m1/s1
InChIKeyZXWDWYSITBIUGA-LFALDJFMSA-N
MW496.91 g/mol
LogP2.29
Rot. Bonds6

About (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 40842107) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID40842107
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@H]2N[C@](Cc3cnc[nH]3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C24H21ClN4O6/c1-35-16-4-2-3-15(20(16)30)19-17-18(24(28-19,23(33)34)9-13-10-26-11-27-13)22(32)29(21(17)31)14-7-5-12(25)6-8-14/h2-8,10-11,17-19,28,30H,9H2,1H3,(H,26,27)(H,33,34)/t17-,18+,19-,24+/m1/s1
InChIKeyZXWDWYSITBIUGA-LFALDJFMSA-N
XLogP2.29
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291497
(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767036
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985563
(1R,3R,3aS,6aS)-3-benzyl-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7319684
(1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364363
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501253
(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 101044750
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7321734
(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100893238
(1R,3S,3aS,6aR)-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124771622
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364555
(1R,3R,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774862

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 40842107) is (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc([C@H]2N[C@](Cc3cnc[nH]3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O.
What is the InChIKey of (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ZXWDWYSITBIUGA-LFALDJFMSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-35-16-4-2-3-15(20(16)30)19-17-18(24(28-19,23(33)34)9-13-10-26-11-27-13)22(32)29(21(17)31)14-7-5-12(25)6-8-14/h2-8,10-11,17-19,28,30H,9H2,1H3,(H,26,27)(H,33,34)/t17-,18+,19-,24+/m1/s1.
What are the key properties of (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 496.91 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 40842107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).