7-(2-chloro-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

C28H29ClN8O2 — CID 142413856

IUPAC7-(2-chloro-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(-c5cc(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H29ClN8O2/c1-4-35-9-11-36(12-10-35)20-7-5-19(6-8-20)32-28-30-16-18-13-23(27-34-31-17-37(27)26(18)33-28)22-14-21(38-2)15-24(39-3)25(22)29/h5-8,13-17H,4,9-12H2,1-3H3,(H,30,32,33)
InChIKeyBTPVWBLQVCHNGX-UHFFFAOYSA-N
MW545.05 g/mol
LogP4.90
Rot. Bonds7

About 7-(2-chloro-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-chloro-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 142413856) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 7-(2-chloro-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-chloro-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 CID142413856
Molecular FormulaC28H29ClN8O2
Molecular Weight545.05 g/mol
Exact Mass544.21
IUPAC Name7-(2-chloro-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(-c5cc(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H29ClN8O2/c1-4-35-9-11-36(12-10-35)20-7-5-19(6-8-20)32-28-30-16-18-13-23(27-34-31-17-37(27)26(18)33-28)22-14-21(38-2)15-24(39-3)25(22)29/h5-8,13-17H,4,9-12H2,1-3H3,(H,30,32,33)
InChIKeyBTPVWBLQVCHNGX-UHFFFAOYSA-N
XLogP4.90
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-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-chloro-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 142413856) is 7-(2-chloro-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-chloro-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-chloro-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(-c5cc(OC)cc(OC)c5Cl)c5nncn5c4n3)cc2)CC1.
What is the InChIKey of 7-(2-chloro-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 BTPVWBLQVCHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2/c1-4-35-9-11-36(12-10-35)20-7-5-19(6-8-20)32-28-30-16-18-13-23(27-34-31-17-37(27)26(18)33-28)22-14-21(38-2)15-24(39-3)25(22)29/h5-8,13-17H,4,9-12H2,1-3H3,(H,30,32,33).
What are the key properties of 7-(2-chloro-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-chloro-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 545.05 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-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 142413856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).