5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C41H50N6O4 — CID 118712428

IUPAC5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCOc1ccccc1N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCN4CCN(c5ccccc5OC)CC4)ccc32)CC1
InChIInChI=1S/C41H50N6O4/c1-48-40-9-5-3-7-38(40)44-19-15-42(16-20-44)23-25-50-34-11-13-36-32(27-34)29-46-31-47(36)30-33-28-35(12-14-37(33)46)51-26-24-43-17-21-45(22-18-43)39-8-4-6-10-41(39)49-2/h3-14,27-28H,15-26,29-31H2,1-2H3
InChIKeyWIALNHNSZWARRM-UHFFFAOYSA-N
MW690.89 g/mol
LogP5.40
Rot. Bonds12

About 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 118712428) has the molecular formula C41H50N6O4 and a molecular weight of 690.89 g/mol. Its IUPAC name is 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID118712428
Molecular FormulaC41H50N6O4
Molecular Weight690.89 g/mol
Exact Mass690.39
IUPAC Name5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCOc1ccccc1N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCN4CCN(c5ccccc5OC)CC4)ccc32)CC1
InChIInChI=1S/C41H50N6O4/c1-48-40-9-5-3-7-38(40)44-19-15-42(16-20-44)23-25-50-34-11-13-36-32(27-34)29-46-31-47(36)30-33-28-35(12-14-37(33)46)51-26-24-43-17-21-45(22-18-43)39-8-4-6-10-41(39)49-2/h3-14,27-28H,15-26,29-31H2,1-2H3
InChIKeyWIALNHNSZWARRM-UHFFFAOYSA-N
XLogP5.40
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene 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 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 118712428) is 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is COc1ccccc1N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCN4CCN(c5ccccc5OC)CC4)ccc32)CC1.
What is the InChIKey of 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is WIALNHNSZWARRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O4/c1-48-40-9-5-3-7-38(40)44-19-15-42(16-20-44)23-25-50-34-11-13-36-32(27-34)29-46-31-47(36)30-33-28-35(12-14-37(33)46)51-26-24-43-17-21-45(22-18-43)39-8-4-6-10-41(39)49-2/h3-14,27-28H,15-26,29-31H2,1-2H3.
What are the key properties of 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 690.89 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 118712428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).