3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C30H25N5O3 — CID 59507160

IUPAC3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1ccc(Cn2nc(-c3cccc(N)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-26(27(33-35)21-8-5-9-22(31)16-21)25-24(17-32-28)29(36)34(30(25)37)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3
InChIKeyICCDTVFNIQMFDX-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.58
Rot. Bonds7

About 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507160) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507160
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1ccc(Cn2nc(-c3cccc(N)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-26(27(33-35)21-8-5-9-22(31)16-21)25-24(17-32-28)29(36)34(30(25)37)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3
InChIKeyICCDTVFNIQMFDX-UHFFFAOYSA-N
XLogP4.58
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507160) is 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is COc1ccc(Cn2nc(-c3cccc(N)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.
What is the InChIKey of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is ICCDTVFNIQMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-26(27(33-35)21-8-5-9-22(31)16-21)25-24(17-32-28)29(36)34(30(25)37)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3.
What are the key properties of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 503.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).