(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C22H34N4O4 — CID 100614068

IUPAC(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O
InChIInChI=1S/C22H34N4O4/c27-17-12-18-20(29)25(11-5-10-23-9-4-8-19(23)28)21(30)22(26(18)13-17)14-24(15-22)16-6-2-1-3-7-16/h16-18,27H,1-15H2/t17-,18+/m1/s1
InChIKeyGOEOQJBULGVIJI-MSOLQXFVSA-N
MW418.54 g/mol
LogP0.19
Rot. Bonds5

About (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100614068) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100614068
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O
InChIInChI=1S/C22H34N4O4/c27-17-12-18-20(29)25(11-5-10-23-9-4-8-19(23)28)21(30)22(26(18)13-17)14-24(15-22)16-6-2-1-3-7-16/h16-18,27H,1-15H2/t17-,18+/m1/s1
InChIKeyGOEOQJBULGVIJI-MSOLQXFVSA-N
XLogP0.19
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7R,8aS)-1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613983
1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162980193
1'-cyclohexyl-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792557
(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100612709
2-butyl-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792655
6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
CID 544111
N-cyclooctyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 45200305
1-[3-[dicyclopentyl(hydroxy)silyl]propyl]pyrrolidin-2-one
CID 67250494
4-(hydroxymethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-2-one
CID 168663026
(7R,8aS)-2-benzyl-7-hydroxy-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100611164
1-cyclopentyl-4-[6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl]piperazin-2-one
CID 56707500
1-(4-sulfanylhexyl)pyrrolidin-2-one
CID 141416613

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100614068) is (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O.
What is the InChIKey of (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is GOEOQJBULGVIJI-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34N4O4/c27-17-12-18-20(29)25(11-5-10-23-9-4-8-19(23)28)21(30)22(26(18)13-17)14-24(15-22)16-6-2-1-3-7-16/h16-18,27H,1-15H2/t17-,18+/m1/s1.
What are the key properties of (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 418.54 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-cyclohexyl-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100614068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).