4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C19H19NO4 — CID 661471

IUPAC4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1
InChIInChI=1S/C19H19NO4/c1-23-10-3-6-13(14(9-10)24-2)20-17(21)15-11-4-5-12(16(15)18(20)22)19(11)7-8-19/h3-6,9,11-12,15-16H,7-8H2,1-2H3
InChIKeyZDTCYZIXGXRFNW-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.41
Rot. Bonds3

About 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 661471) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID661471
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1
InChIInChI=1S/C19H19NO4/c1-23-10-3-6-13(14(9-10)24-2)20-17(21)15-11-4-5-12(16(15)18(20)22)19(11)7-8-19/h3-6,9,11-12,15-16H,7-8H2,1-2H3
InChIKeyZDTCYZIXGXRFNW-UHFFFAOYSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 661471) is 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is ZDTCYZIXGXRFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-10-3-6-13(14(9-10)24-2)20-17(21)15-11-4-5-12(16(15)18(20)22)19(11)7-8-19/h3-6,9,11-12,15-16H,7-8H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 325.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).