8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione

C29H24N2O5 — CID 100966512

IUPAC8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione
SMILESCOc1cccc(C(=O)N2C3CC(=O)C(C4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2)c1
InChIInChI=1S/C29H24N2O5/c1-36-20-14-8-11-18(15-20)27(33)31-21-16-22(32)24(26(31)17-9-4-2-5-10-17)25-23(21)28(34)30(29(25)35)19-12-6-3-7-13-19/h2-15,21,23-26H,16H2,1H3
InChIKeyYLWQSPIUPMDTOZ-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.66
Rot. Bonds4

About 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione

8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione (PubChem CID 100966512) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione.

Molecular Properties

Compound Name8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione
PubChem CID100966512
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione
SMILESCOc1cccc(C(=O)N2C3CC(=O)C(C4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2)c1
InChIInChI=1S/C29H24N2O5/c1-36-20-14-8-11-18(15-20)27(33)31-21-16-22(32)24(26(31)17-9-4-2-5-10-17)25-23(21)28(34)30(29(25)35)19-12-6-3-7-13-19/h2-15,21,23-26H,16H2,1H3
InChIKeyYLWQSPIUPMDTOZ-UHFFFAOYSA-N
XLogP3.66
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione?
The IUPAC name of 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione (CID 100966512) is 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione.
What is the SMILES notation for 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione?
The canonical SMILES for 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione is COc1cccc(C(=O)N2C3CC(=O)C(C4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2)c1.
What is the InChIKey of 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione?
The InChIKey is YLWQSPIUPMDTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-36-20-14-8-11-18(15-20)27(33)31-21-16-22(32)24(26(31)17-9-4-2-5-10-17)25-23(21)28(34)30(29(25)35)19-12-6-3-7-13-19/h2-15,21,23-26H,16H2,1H3.
What are the key properties of 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione?
8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione has a molecular weight of 480.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxybenzoyl)-4,9-diphenyl-4,8-diazatricyclo[5.2.2.02,6]undecane-3,5,10-trione is sourced from PubChem (CID 100966512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).