2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C16H16N2O4 — CID 10447510

IUPAC2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCCCCN1C(=O)c2ccccc2C2(CC(=O)NC2=O)C1=O
InChIInChI=1S/C16H16N2O4/c1-2-3-8-18-13(20)10-6-4-5-7-11(10)16(15(18)22)9-12(19)17-14(16)21/h4-7H,2-3,8-9H2,1H3,(H,17,19,21)
InChIKeyFKOXIVFAAQUPDN-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.75
Rot. Bonds3

About 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10447510) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10447510
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCCCCN1C(=O)c2ccccc2C2(CC(=O)NC2=O)C1=O
InChIInChI=1S/C16H16N2O4/c1-2-3-8-18-13(20)10-6-4-5-7-11(10)16(15(18)22)9-12(19)17-14(16)21/h4-7H,2-3,8-9H2,1H3,(H,17,19,21)
InChIKeyFKOXIVFAAQUPDN-UHFFFAOYSA-N
XLogP0.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.75
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-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10447510) is 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is CCCCN1C(=O)c2ccccc2C2(CC(=O)NC2=O)C1=O.
What is the InChIKey of 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is FKOXIVFAAQUPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-3-8-18-13(20)10-6-4-5-7-11(10)16(15(18)22)9-12(19)17-14(16)21/h4-7H,2-3,8-9H2,1H3,(H,17,19,21).
What are the key properties of 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 300.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10447510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).