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

C22H28ClN3O3 — CID 100613383

IUPAC(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-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(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN3O3/c23-18-9-5-4-6-15(18)11-25-20(28)19-10-17(27)12-26(19)22(21(25)29)13-24(14-22)16-7-2-1-3-8-16/h4-6,9,16-17,19,27H,1-3,7-8,10-14H2/t17-,19+/m1/s1
InChIKeyGQZLPEQCZHIBBJ-MJGOQNOKSA-N
MW417.94 g/mol
LogP2.03
Rot. Bonds3

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

(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100613383) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100613383
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-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(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN3O3/c23-18-9-5-4-6-15(18)11-25-20(28)19-10-17(27)12-26(19)22(21(25)29)13-24(14-22)16-7-2-1-3-8-16/h4-6,9,16-17,19,27H,1-3,7-8,10-14H2/t17-,19+/m1/s1
InChIKeyGQZLPEQCZHIBBJ-MJGOQNOKSA-N
XLogP2.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.03
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)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100613383) is (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-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)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-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(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is GQZLPEQCZHIBBJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-18-9-5-4-6-15(18)11-25-20(28)19-10-17(27)12-26(19)22(21(25)29)13-24(14-22)16-7-2-1-3-8-16/h4-6,9,16-17,19,27H,1-3,7-8,10-14H2/t17-,19+/m1/s1.
What are the key properties of (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 417.94 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100613383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).