7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C28H28Cl2N8O2 — CID 142413824

IUPAC7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)c(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H28Cl2N8O2/c1-4-36-9-11-37(12-10-36)19-7-5-18(6-8-19)33-28-31-15-17-13-20(27-35-32-16-38(27)26(17)34-28)23-24(29)21(39-2)14-22(40-3)25(23)30/h5-8,13-16H,4,9-12H2,1-3H3,(H,31,33,34)
InChIKeyYAQXFZUMXCKPAT-UHFFFAOYSA-N
MW579.49 g/mol
LogP5.55
Rot. Bonds7

About 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413824) has the molecular formula C28H28Cl2N8O2 and a molecular weight of 579.49 g/mol. Its IUPAC name is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413824
Molecular FormulaC28H28Cl2N8O2
Molecular Weight579.49 g/mol
Exact Mass578.17
IUPAC Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)c(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H28Cl2N8O2/c1-4-36-9-11-37(12-10-36)19-7-5-18(6-8-19)33-28-31-15-17-13-20(27-35-32-16-38(27)26(17)34-28)23-24(29)21(39-2)14-22(40-3)25(23)30/h5-8,13-16H,4,9-12H2,1-3H3,(H,31,33,34)
InChIKeyYAQXFZUMXCKPAT-UHFFFAOYSA-N
XLogP5.55
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-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 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413824) is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is CCN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)c(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1.
What is the InChIKey of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is YAQXFZUMXCKPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N8O2/c1-4-36-9-11-37(12-10-36)19-7-5-18(6-8-19)33-28-31-15-17-13-20(27-35-32-16-38(27)26(17)34-28)23-24(29)21(39-2)14-22(40-3)25(23)30/h5-8,13-16H,4,9-12H2,1-3H3,(H,31,33,34).
What are the key properties of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 579.49 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).