4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H17NO3 — CID 655934

IUPAC4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1
InChIInChI=1S/C18H17NO3/c1-22-11-4-2-3-10(9-11)19-16(20)14-12-5-6-13(15(14)17(19)21)18(12)7-8-18/h2-6,9,12-15H,7-8H2,1H3
InChIKeyJMGCUNPKFPPRLU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.40
Rot. Bonds2

About 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 655934) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID655934
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1
InChIInChI=1S/C18H17NO3/c1-22-11-4-2-3-10(9-11)19-16(20)14-12-5-6-13(15(14)17(19)21)18(12)7-8-18/h2-6,9,12-15H,7-8H2,1H3
InChIKeyJMGCUNPKFPPRLU-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 655934) is 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is COc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1.
What is the InChIKey of 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is JMGCUNPKFPPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-11-4-2-3-10(9-11)19-16(20)14-12-5-6-13(15(14)17(19)21)18(12)7-8-18/h2-6,9,12-15H,7-8H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 295.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 655934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).