(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione

C25H18INO2 — CID 40968977

IUPAC(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
SMILESO=C1C[C@]2(CC3c4ccccc4C2c2ccccc23)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C25H18INO2/c26-15-9-11-16(12-10-15)27-22(28)14-25(24(27)29)13-21-17-5-1-3-7-19(17)23(25)20-8-4-2-6-18(20)21/h1-12,21,23H,13-14H2/t21?,23?,25-/m0/s1
InChIKeyXVFMIHYNTVVUMN-GCKKQHTFSA-N
MW491.33 g/mol
LogP5.22
Rot. Bonds1

About (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione

(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione (PubChem CID 40968977) has the molecular formula C25H18INO2 and a molecular weight of 491.33 g/mol. Its IUPAC name is (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
PubChem CID40968977
Molecular FormulaC25H18INO2
Molecular Weight491.33 g/mol
Exact Mass491.04
IUPAC Name(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
SMILESO=C1C[C@]2(CC3c4ccccc4C2c2ccccc23)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C25H18INO2/c26-15-9-11-16(12-10-15)27-22(28)14-25(24(27)29)13-21-17-5-1-3-7-19(17)23(25)20-8-4-2-6-18(20)21/h1-12,21,23H,13-14H2/t21?,23?,25-/m0/s1
InChIKeyXVFMIHYNTVVUMN-GCKKQHTFSA-N
XLogP5.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The IUPAC name of (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione (CID 40968977) is (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione.
What is the SMILES notation for (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The canonical SMILES for (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione is O=C1C[C@]2(CC3c4ccccc4C2c2ccccc23)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The InChIKey is XVFMIHYNTVVUMN-GCKKQHTFSA-N. The full InChI is InChI=1S/C25H18INO2/c26-15-9-11-16(12-10-15)27-22(28)14-25(24(27)29)13-21-17-5-1-3-7-19(17)23(25)20-8-4-2-6-18(20)21/h1-12,21,23H,13-14H2/t21?,23?,25-/m0/s1.
What are the key properties of (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione has a molecular weight of 491.33 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione is sourced from PubChem (CID 40968977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).