1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C32H29NO3 — CID 3105000

IUPAC1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C32H29NO3/c1-4-19-32-25(22-13-9-6-10-14-22)24(21-11-7-5-8-12-21)31(3,30(32)36)26-27(32)29(35)33(28(26)34)23-17-15-20(2)16-18-23/h5-18,26-27H,4,19H2,1-3H3
InChIKeyNSSLGIILDWAHKW-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.10
Rot. Bonds5

About 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3105000) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3105000
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C32H29NO3/c1-4-19-32-25(22-13-9-6-10-14-22)24(21-11-7-5-8-12-21)31(3,30(32)36)26-27(32)29(35)33(28(26)34)23-17-15-20(2)16-18-23/h5-18,26-27H,4,19H2,1-3H3
InChIKeyNSSLGIILDWAHKW-UHFFFAOYSA-N
XLogP6.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3105000) is 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is NSSLGIILDWAHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO3/c1-4-19-32-25(22-13-9-6-10-14-22)24(21-11-7-5-8-12-21)31(3,30(32)36)26-27(32)29(35)33(28(26)34)23-17-15-20(2)16-18-23/h5-18,26-27H,4,19H2,1-3H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 475.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3105000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).