11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H22ClN5 — CID 50801478

IUPAC11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC(Nc1c2c(nc3nc(Cc4ccc(Cl)cc4)nn13)CCC2)c1ccccc1
InChIInChI=1S/C23H22ClN5/c1-15(17-6-3-2-4-7-17)25-22-19-8-5-9-20(19)26-23-27-21(28-29(22)23)14-16-10-12-18(24)13-11-16/h2-4,6-7,10-13,15,25H,5,8-9,14H2,1H3
InChIKeyJFJXRZRJLJSXSR-UHFFFAOYSA-N
MW403.92 g/mol
LogP5.03
Rot. Bonds5

About 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50801478) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50801478
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC Name11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC(Nc1c2c(nc3nc(Cc4ccc(Cl)cc4)nn13)CCC2)c1ccccc1
InChIInChI=1S/C23H22ClN5/c1-15(17-6-3-2-4-7-17)25-22-19-8-5-9-20(19)26-23-27-21(28-29(22)23)14-16-10-12-18(24)13-11-16/h2-4,6-7,10-13,15,25H,5,8-9,14H2,1H3
InChIKeyJFJXRZRJLJSXSR-UHFFFAOYSA-N
XLogP5.03
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine 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 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50801478) is 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CC(Nc1c2c(nc3nc(Cc4ccc(Cl)cc4)nn13)CCC2)c1ccccc1.
What is the InChIKey of 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is JFJXRZRJLJSXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5/c1-15(17-6-3-2-4-7-17)25-22-19-8-5-9-20(19)26-23-27-21(28-29(22)23)14-16-10-12-18(24)13-11-16/h2-4,6-7,10-13,15,25H,5,8-9,14H2,1H3.
What are the key properties of 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 403.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50801478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).