(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione

C25H24N2O3 — CID 142448433

IUPAC(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1[C@H]2NC(Cc3ccccc3O)CC[C@H]2C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H24N2O3/c28-22-11-4-2-7-17(22)14-19-12-13-21-23(26-19)25(30)27(24(21)29)15-18-9-5-8-16-6-1-3-10-20(16)18/h1-11,19,21,23,26,28H,12-15H2/t19?,21-,23+/m1/s1
InChIKeyULSPPIKCQFAYLX-LVPCDLKWSA-N
MW400.48 g/mol
LogP3.39
Rot. Bonds4

About (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione

(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 142448433) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID142448433
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1[C@H]2NC(Cc3ccccc3O)CC[C@H]2C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H24N2O3/c28-22-11-4-2-7-17(22)14-19-12-13-21-23(26-19)25(30)27(24(21)29)15-18-9-5-8-16-6-1-3-10-20(16)18/h1-11,19,21,23,26,28H,12-15H2/t19?,21-,23+/m1/s1
InChIKeyULSPPIKCQFAYLX-LVPCDLKWSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione (CID 142448433) is (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione is O=C1[C@H]2NC(Cc3ccccc3O)CC[C@H]2C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is ULSPPIKCQFAYLX-LVPCDLKWSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-22-11-4-2-7-17(22)14-19-12-13-21-23(26-19)25(30)27(24(21)29)15-18-9-5-8-16-6-1-3-10-20(16)18/h1-11,19,21,23,26,28H,12-15H2/t19?,21-,23+/m1/s1.
What are the key properties of (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione?
(4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 400.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2-[(2-hydroxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 142448433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).