(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C22H24N4O3 — CID 100609715

IUPAC(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[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(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N4O3/c27-18-10-19-20(28)25(11-16-6-2-1-3-7-16)21(29)22(26(19)13-18)14-24(15-22)12-17-8-4-5-9-23-17/h1-9,18-19,27H,10-15H2/t18-,19+/m1/s1
InChIKeyIAODHGPEINCJCG-MOPGFXCFSA-N
MW392.46 g/mol
LogP0.64
Rot. Bonds4

About (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100609715) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100609715
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[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(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N4O3/c27-18-10-19-20(28)25(11-16-6-2-1-3-7-16)21(29)22(26(19)13-18)14-24(15-22)12-17-8-4-5-9-23-17/h1-9,18-19,27H,10-15H2/t18-,19+/m1/s1
InChIKeyIAODHGPEINCJCG-MOPGFXCFSA-N
XLogP0.64
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100609715) is (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[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(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is IAODHGPEINCJCG-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-18-10-19-20(28)25(11-16-6-2-1-3-7-16)21(29)22(26(19)13-18)14-24(15-22)12-17-8-4-5-9-23-17/h1-9,18-19,27H,10-15H2/t18-,19+/m1/s1.
What are the key properties of (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 392.46 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100609715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).