(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

C23H29ClN4O4 — CID 100613983

IUPAC(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
SMILESO=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O
InChIInChI=1S/C23H29ClN4O4/c24-18-6-2-1-5-16(18)12-25-14-23(15-25)22(32)27(10-4-9-26-8-3-7-20(26)30)21(31)19-11-17(29)13-28(19)23/h1-2,5-6,17,19,29H,3-4,7-15H2/t17-,19+/m1/s1
InChIKeyITTQVHKXFLONJF-MJGOQNOKSA-N
MW460.96 g/mol
LogP0.71
Rot. Bonds6

About (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

(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 (PubChem CID 100613983) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100613983
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name(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
SMILESO=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O
InChIInChI=1S/C23H29ClN4O4/c24-18-6-2-1-5-16(18)12-25-14-23(15-25)22(32)27(10-4-9-26-8-3-7-20(26)30)21(31)19-11-17(29)13-28(19)23/h1-2,5-6,17,19,29H,3-4,7-15H2/t17-,19+/m1/s1
InChIKeyITTQVHKXFLONJF-MJGOQNOKSA-N
XLogP0.71
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 50.71
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

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
(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613555
(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
(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613483
(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613682
(7R,8aS)-2-butyl-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609320
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
2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792640
(7R,8aS)-1'-benzyl-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609391
(3R)-N-[(2-chlorophenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25460654
2-benzyl-7-hydroxy-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163053648
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O.
What is the InChIKey of (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?
The InChIKey is ITTQVHKXFLONJF-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c24-18-6-2-1-5-16(18)12-25-14-23(15-25)22(32)27(10-4-9-26-8-3-7-20(26)30)21(31)19-11-17(29)13-28(19)23/h1-2,5-6,17,19,29H,3-4,7-15H2/t17-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.96 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100613983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).