6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione

C21H17NO3 — CID 170551609

IUPAC6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
SMILESCCc1ccc2c(c1)C1(C=CC2=O)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C21H17NO3/c1-3-13-8-9-14-17(12-13)21(11-10-18(14)23)16-7-5-4-6-15(16)19(24)22(2)20(21)25/h4-12H,3H2,1-2H3
InChIKeyIRLIHPROLBFHCE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.90
Rot. Bonds1

About 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione

6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione (PubChem CID 170551609) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione.

Molecular Properties

Compound Name6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
PubChem CID170551609
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
SMILESCCc1ccc2c(c1)C1(C=CC2=O)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C21H17NO3/c1-3-13-8-9-14-17(12-13)21(11-10-18(14)23)16-7-5-4-6-15(16)19(24)22(2)20(21)25/h4-12H,3H2,1-2H3
InChIKeyIRLIHPROLBFHCE-UHFFFAOYSA-N
XLogP2.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione?
The IUPAC name of 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione (CID 170551609) is 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione.
What is the SMILES notation for 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione?
The canonical SMILES for 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione is CCc1ccc2c(c1)C1(C=CC2=O)C(=O)N(C)C(=O)c2ccccc21.
What is the InChIKey of 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione?
The InChIKey is IRLIHPROLBFHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-3-13-8-9-14-17(12-13)21(11-10-18(14)23)16-7-5-4-6-15(16)19(24)22(2)20(21)25/h4-12H,3H2,1-2H3.
What are the key properties of 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione?
6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione has a molecular weight of 331.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione is sourced from PubChem (CID 170551609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).