(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H26N2O6 — CID 41301254

IUPAC(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)N[C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21
InChIInChI=1S/C27H26N2O6/c1-3-13-27(26(33)34)22-21(23(28-27)18-12-11-16(35-2)14-20(18)30)24(31)29(25(22)32)19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,21-23,28,30H,3,13H2,1-2H3,(H,33,34)/t21-,22+,23-,27-/m0/s1
InChIKeyPJFUKQUHHPUDEJ-GIRPNKPCSA-N
MW474.51 g/mol
LogP3.63
Rot. Bonds6

About (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 41301254) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID41301254
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)N[C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21
InChIInChI=1S/C27H26N2O6/c1-3-13-27(26(33)34)22-21(23(28-27)18-12-11-16(35-2)14-20(18)30)24(31)29(25(22)32)19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,21-23,28,30H,3,13H2,1-2H3,(H,33,34)/t21-,22+,23-,27-/m0/s1
InChIKeyPJFUKQUHHPUDEJ-GIRPNKPCSA-N
XLogP3.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124837499
(1S,3S,3aS,6aS)-3-ethyl-1-(2-hydroxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501900
(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100884718
(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99737035
(1R,3S,3aR,6aS)-1-(2,4-dihydroxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40849972
ethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894009
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109
(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
(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
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586830

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 41301254) is (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC[C@]1(C(=O)O)N[C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21.
What is the InChIKey of (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PJFUKQUHHPUDEJ-GIRPNKPCSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-3-13-27(26(33)34)22-21(23(28-27)18-12-11-16(35-2)14-20(18)30)24(31)29(25(22)32)19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,21-23,28,30H,3,13H2,1-2H3,(H,33,34)/t21-,22+,23-,27-/m0/s1.
What are the key properties of (1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 3.63, 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-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 41301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).