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

C19H12Cl2N2O4 — CID 10386434

IUPAC2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc12
InChIInChI=1S/C19H12Cl2N2O4/c20-13-6-5-10(7-14(13)21)9-23-16(25)11-3-1-2-4-12(11)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26)
InChIKeyBXJUAUVIZYGOFZ-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.46
Rot. Bonds2

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

2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10386434) has the molecular formula C19H12Cl2N2O4 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10386434
Molecular FormulaC19H12Cl2N2O4
Molecular Weight403.22 g/mol
Exact Mass402.02
IUPAC Name2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc12
InChIInChI=1S/C19H12Cl2N2O4/c20-13-6-5-10(7-14(13)21)9-23-16(25)11-3-1-2-4-12(11)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26)
InChIKeyBXJUAUVIZYGOFZ-UHFFFAOYSA-N
XLogP2.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.46
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-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10386434) is 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is BXJUAUVIZYGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4/c20-13-6-5-10(7-14(13)21)9-23-16(25)11-3-1-2-4-12(11)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 403.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10386434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).