4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

C65H91N11O7 — CID 56833464

IUPAC4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C65H91N11O7/c1-5-34-73(57-45-51-22-10-11-23-52(51)46-57)36-19-15-33-67-65(78)54-29-31-61(63(48-54)81-4)83-44-21-25-56-50-76(71-69-56)38-17-9-7-6-8-16-37-75-49-55(68-70-75)24-20-43-82-60-30-28-53(47-62(60)80-3)64(77)66-32-14-18-35-72-39-41-74(42-40-72)58-26-12-13-27-59(58)79-2/h10-13,22-23,26-31,47-50,57H,5-9,14-21,24-25,32-46H2,1-4H3,(H,66,77)(H,67,78)
InChIKeyPGCKDCUFJMOFOO-UHFFFAOYSA-N
MW1138.51 g/mol
LogP9.68
Rot. Bonds38

About 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 56833464) has the molecular formula C65H91N11O7 and a molecular weight of 1138.51 g/mol. Its IUPAC name is 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
PubChem CID56833464
Molecular FormulaC65H91N11O7
Molecular Weight1138.51 g/mol
Exact Mass1137.71
IUPAC Name4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C65H91N11O7/c1-5-34-73(57-45-51-22-10-11-23-52(51)46-57)36-19-15-33-67-65(78)54-29-31-61(63(48-54)81-4)83-44-21-25-56-50-76(71-69-56)38-17-9-7-6-8-16-37-75-49-55(68-70-75)24-20-43-82-60-30-28-53(47-62(60)80-3)64(77)66-32-14-18-35-72-39-41-74(42-40-72)58-26-12-13-27-59(58)79-2/h10-13,22-23,26-31,47-50,57H,5-9,14-21,24-25,32-46H2,1-4H3,(H,66,77)(H,67,78)
InChIKeyPGCKDCUFJMOFOO-UHFFFAOYSA-N
XLogP9.68
TPSA175.49 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.51
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide 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 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (CID 56833464) is 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1.
What is the InChIKey of 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
The InChIKey is PGCKDCUFJMOFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H91N11O7/c1-5-34-73(57-45-51-22-10-11-23-52(51)46-57)36-19-15-33-67-65(78)54-29-31-61(63(48-54)81-4)83-44-21-25-56-50-76(71-69-56)38-17-9-7-6-8-16-37-75-49-55(68-70-75)24-20-43-82-60-30-28-53(47-62(60)80-3)64(77)66-32-14-18-35-72-39-41-74(42-40-72)58-26-12-13-27-59(58)79-2/h10-13,22-23,26-31,47-50,57H,5-9,14-21,24-25,32-46H2,1-4H3,(H,66,77)(H,67,78).
What are the key properties of 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?
4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 1138.51 g/mol, XLogP of 9.68, 38 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[8-[4-[3-[4-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butylcarbamoyl]-2-methoxyphenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 56833464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).