(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C23H24ClN3O3 — CID 100613307

IUPAC(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3/c24-19-9-5-4-8-17(19)12-26-21(29)20-10-18(28)13-27(20)23(22(26)30)14-25(15-23)11-16-6-2-1-3-7-16/h1-9,18,20,28H,10-15H2/t18-,20+/m1/s1
InChIKeyNTZIAHLVUKOAEJ-QUCCMNQESA-N
MW425.92 g/mol
LogP1.90
Rot. Bonds4

About (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100613307) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100613307
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3/c24-19-9-5-4-8-17(19)12-26-21(29)20-10-18(28)13-27(20)23(22(26)30)14-25(15-23)11-16-6-2-1-3-7-16/h1-9,18,20,28H,10-15H2/t18-,20+/m1/s1
InChIKeyNTZIAHLVUKOAEJ-QUCCMNQESA-N
XLogP1.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100613307) is (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is NTZIAHLVUKOAEJ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-19-9-5-4-8-17(19)12-26-21(29)20-10-18(28)13-27(20)23(22(26)30)14-25(15-23)11-16-6-2-1-3-7-16/h1-9,18,20,28H,10-15H2/t18-,20+/m1/s1.
What are the key properties of (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 425.92 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100613307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).