2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C19H13BrN2O4 — CID 10476811

IUPAC2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1ccccc12
InChIInChI=1S/C19H13BrN2O4/c20-12-7-5-11(6-8-12)10-22-16(24)13-3-1-2-4-14(13)19(18(22)26)9-15(23)21-17(19)25/h1-8H,9-10H2,(H,21,23,25)
InChIKeyVNKRIHAZPVBBOQ-UHFFFAOYSA-N
MW413.23 g/mol
LogP1.92
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10476811) has the molecular formula C19H13BrN2O4 and a molecular weight of 413.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10476811
Molecular FormulaC19H13BrN2O4
Molecular Weight413.23 g/mol
Exact Mass412.01
IUPAC Name2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1ccccc12
InChIInChI=1S/C19H13BrN2O4/c20-12-7-5-11(6-8-12)10-22-16(24)13-3-1-2-4-14(13)19(18(22)26)9-15(23)21-17(19)25/h1-8H,9-10H2,(H,21,23,25)
InChIKeyVNKRIHAZPVBBOQ-UHFFFAOYSA-N
XLogP1.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10476811) is 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1ccccc12.
What is the InChIKey of 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is VNKRIHAZPVBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O4/c20-12-7-5-11(6-8-12)10-22-16(24)13-3-1-2-4-14(13)19(18(22)26)9-15(23)21-17(19)25/h1-8H,9-10H2,(H,21,23,25).
What are the key properties of 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 413.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10476811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).