(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H27N3O5 — CID 26518715

IUPAC(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN(CC)c1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c(O)c1
InChIInChI=1S/C24H27N3O5/c1-4-26(5-2)15-11-12-16(17(28)13-15)20-18-19(24(3,25-20)23(31)32)22(30)27(21(18)29)14-9-7-6-8-10-14/h6-13,18-20,25,28H,4-5H2,1-3H3,(H,31,32)/t18-,19+,20-,24-/m0/s1
InChIKeyRURLWTDKIHDVIJ-VKDGWMQASA-N
MW437.50 g/mol
LogP2.53
Rot. Bonds6

About (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 26518715) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID26518715
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN(CC)c1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c(O)c1
InChIInChI=1S/C24H27N3O5/c1-4-26(5-2)15-11-12-16(17(28)13-15)20-18-19(24(3,25-20)23(31)32)22(30)27(21(18)29)14-9-7-6-8-10-14/h6-13,18-20,25,28H,4-5H2,1-3H3,(H,31,32)/t18-,19+,20-,24-/m0/s1
InChIKeyRURLWTDKIHDVIJ-VKDGWMQASA-N
XLogP2.53
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
(1R,3S,3aR,6aS)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291254
(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98397720
1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5100090
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7282674
5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5100096
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798223
(1S,3S,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99735932
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 26518715) is (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN(CC)c1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c(O)c1.
What is the InChIKey of (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RURLWTDKIHDVIJ-VKDGWMQASA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-26(5-2)15-11-12-16(17(28)13-15)20-18-19(24(3,25-20)23(31)32)22(30)27(21(18)29)14-9-7-6-8-10-14/h6-13,18-20,25,28H,4-5H2,1-3H3,(H,31,32)/t18-,19+,20-,24-/m0/s1.
What are the key properties of (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 26518715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).