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 162980193

IUPAC1'-[(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)C2CC(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
InChIKeyITTQVHKXFLONJF-UHFFFAOYSA-N
MW460.96 g/mol
LogP0.71
Rot. Bonds6

About 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

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 162980193) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 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 Name1'-[(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 CID162980193
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name1'-[(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)C2CC(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
InChIKeyITTQVHKXFLONJF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)C2CC(O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 162980193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).