4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C24H22N2O3 — CID 126590033

IUPAC4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCC1=CC(=O)C2C3C(=O)N(Cc4ccccc4)C(=O)C3C1N2Cc1ccccc1
InChIInChI=1S/C24H22N2O3/c1-15-12-18(27)22-20-19(21(15)25(22)13-16-8-4-2-5-9-16)23(28)26(24(20)29)14-17-10-6-3-7-11-17/h2-12,19-22H,13-14H2,1H3
InChIKeyRUYWVZVXMJEKEI-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.57
Rot. Bonds4

About 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 126590033) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID126590033
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCC1=CC(=O)C2C3C(=O)N(Cc4ccccc4)C(=O)C3C1N2Cc1ccccc1
InChIInChI=1S/C24H22N2O3/c1-15-12-18(27)22-20-19(21(15)25(22)13-16-8-4-2-5-9-16)23(28)26(24(20)29)14-17-10-6-3-7-11-17/h2-12,19-22H,13-14H2,1H3
InChIKeyRUYWVZVXMJEKEI-UHFFFAOYSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 126590033) is 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is CC1=CC(=O)C2C3C(=O)N(Cc4ccccc4)C(=O)C3C1N2Cc1ccccc1.
What is the InChIKey of 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is RUYWVZVXMJEKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-12-18(27)22-20-19(21(15)25(22)13-16-8-4-2-5-9-16)23(28)26(24(20)29)14-17-10-6-3-7-11-17/h2-12,19-22H,13-14H2,1H3.
What are the key properties of 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 386.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 126590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).