[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

C29H26N4O — CID 122180325

IUPAC[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1
InChIInChI=1S/C29H26N4O/c34-28(26-14-8-7-13-25(26)21-9-3-1-4-10-21)32-17-23-19-33(20-24(23)18-32)29-30-16-15-27(31-29)22-11-5-2-6-12-22/h1-16,23-24H,17-20H2/t23-,24+
InChIKeyPZYASAYVVAMJRX-PSWAGMNNSA-N
MW446.55 g/mol
LogP5.02
Rot. Bonds4

About [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (PubChem CID 122180325) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
PubChem CID122180325
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1
InChIInChI=1S/C29H26N4O/c34-28(26-14-8-7-13-25(26)21-9-3-1-4-10-21)32-17-23-19-33(20-24(23)18-32)29-30-16-15-27(31-29)22-11-5-2-6-12-22/h1-16,23-24H,17-20H2/t23-,24+
InChIKeyPZYASAYVVAMJRX-PSWAGMNNSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (CID 122180325) is [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The InChIKey is PZYASAYVVAMJRX-PSWAGMNNSA-N. The full InChI is InChI=1S/C29H26N4O/c34-28(26-14-8-7-13-25(26)21-9-3-1-4-10-21)32-17-23-19-33(20-24(23)18-32)29-30-16-15-27(31-29)22-11-5-2-6-12-22/h1-16,23-24H,17-20H2/t23-,24+.
What are the key properties of [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone has a molecular weight of 446.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 122180325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).