N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide

C66H92N10O6 — CID 56833378

IUPACN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C66H92N10O6/c1-5-35-73(59-43-51-23-11-12-24-52(51)44-59)37-19-15-33-67-65(77)55-29-31-61(63(47-55)79-3)81-41-21-27-57-49-75(71-69-57)39-17-9-7-8-10-18-40-76-50-58(70-72-76)28-22-42-82-62-32-30-56(48-64(62)80-4)66(78)68-34-16-20-38-74(36-6-2)60-45-53-25-13-14-26-54(53)46-60/h11-14,23-26,29-32,47-50,59-60H,5-10,15-22,27-28,33-46H2,1-4H3,(H,67,77)(H,68,78)
InChIKeyKBPAXMUQBHLMMA-UHFFFAOYSA-N
MW1121.53 g/mol
LogP10.73
Rot. Bonds39

About N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide

N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide (PubChem CID 56833378) has the molecular formula C66H92N10O6 and a molecular weight of 1121.53 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide
PubChem CID56833378
Molecular FormulaC66H92N10O6
Molecular Weight1121.53 g/mol
Exact Mass1120.72
IUPAC NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIInChI=1S/C66H92N10O6/c1-5-35-73(59-43-51-23-11-12-24-52(51)44-59)37-19-15-33-67-65(77)55-29-31-61(63(47-55)79-3)81-41-21-27-57-49-75(71-69-57)39-17-9-7-8-10-18-40-76-50-58(70-72-76)28-22-42-82-62-32-30-56(48-64(62)80-4)66(78)68-34-16-20-38-74(36-6-2)60-45-53-25-13-14-26-54(53)46-60/h11-14,23-26,29-32,47-50,59-60H,5-10,15-22,27-28,33-46H2,1-4H3,(H,67,77)(H,68,78)
InChIKeyKBPAXMUQBHLMMA-UHFFFAOYSA-N
XLogP10.73
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.53
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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]-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-methoxybenzamide 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]-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-methoxybenzamide?
The IUPAC name of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide (CID 56833378) is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide?
The canonical SMILES for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide is CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1.
What is the InChIKey of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide?
The InChIKey is KBPAXMUQBHLMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H92N10O6/c1-5-35-73(59-43-51-23-11-12-24-52(51)44-59)37-19-15-33-67-65(77)55-29-31-61(63(47-55)79-3)81-41-21-27-57-49-75(71-69-57)39-17-9-7-8-10-18-40-76-50-58(70-72-76)28-22-42-82-62-32-30-56(48-64(62)80-4)66(78)68-34-16-20-38-74(36-6-2)60-45-53-25-13-14-26-54(53)46-60/h11-14,23-26,29-32,47-50,59-60H,5-10,15-22,27-28,33-46H2,1-4H3,(H,67,77)(H,68,78).
What are the key properties of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide?
N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide has a molecular weight of 1121.53 g/mol, XLogP of 10.73, 39 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-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-methoxybenzamide is sourced from PubChem (CID 56833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).