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

C61H84N10O6 — CID 46917637

IUPACN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C61H84N10O6/c1-5-31-68(54-42-49-20-10-11-21-50(49)43-54)32-17-14-30-62-61(72)51-27-29-58(60(44-51)75-4)77-40-19-23-53-47-71(66-64-53)34-16-9-7-6-8-15-33-70-46-52(63-65-70)22-18-39-76-57-28-26-48(41-59(57)74-3)45-67-35-37-69(38-36-67)55-24-12-13-25-56(55)73-2/h10-13,20-21,24-29,41,44,46-47,54H,5-9,14-19,22-23,30-40,42-43,45H2,1-4H3,(H,62,72)
InChIKeyWMJCLJNBELMTPC-UHFFFAOYSA-N
MW1053.41 g/mol
LogP9.67
Rot. Bonds34

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

N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide (PubChem CID 46917637) has the molecular formula C61H84N10O6 and a molecular weight of 1053.41 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide
PubChem CID46917637
Molecular FormulaC61H84N10O6
Molecular Weight1053.41 g/mol
Exact Mass1052.66
IUPAC NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C61H84N10O6/c1-5-31-68(54-42-49-20-10-11-21-50(49)43-54)32-17-14-30-62-61(72)51-27-29-58(60(44-51)75-4)77-40-19-23-53-47-71(66-64-53)34-16-9-7-6-8-15-33-70-46-52(63-65-70)22-18-39-76-57-28-26-48(41-59(57)74-3)45-67-35-37-69(38-36-67)55-24-12-13-25-56(55)73-2/h10-13,20-21,24-29,41,44,46-47,54H,5-9,14-19,22-23,30-40,42-43,45H2,1-4H3,(H,62,72)
InChIKeyWMJCLJNBELMTPC-UHFFFAOYSA-N
XLogP9.67
TPSA146.39 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.41
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide?
The IUPAC name of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide (CID 46917637) is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide?
The canonical SMILES for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide is CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1.
What is the InChIKey of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide?
The InChIKey is WMJCLJNBELMTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H84N10O6/c1-5-31-68(54-42-49-20-10-11-21-50(49)43-54)32-17-14-30-62-61(72)51-27-29-58(60(44-51)75-4)77-40-19-23-53-47-71(66-64-53)34-16-9-7-6-8-15-33-70-46-52(63-65-70)22-18-39-76-57-28-26-48(41-59(57)74-3)45-67-35-37-69(38-36-67)55-24-12-13-25-56(55)73-2/h10-13,20-21,24-29,41,44,46-47,54H,5-9,14-19,22-23,30-40,42-43,45H2,1-4H3,(H,62,72).
What are the key properties of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide?
N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide has a molecular weight of 1053.41 g/mol, XLogP of 9.67, 34 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]benzamide is sourced from PubChem (CID 46917637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).