6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione

C55H67N7O10 — CID 70674831

IUPAC6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c2C(CC=C3n2cc(-c3ccc(N4CCOc5cc(C)ccc5N5CCOCCOCCN(CCOCCOCC5)c5ccc(C)cc5OCC4)c(OCCOC)c3)nn2)C1=O
InChIInChI=1S/C55H67N7O10/c1-5-61-54(63)43-8-6-7-42-46(16-12-44(53(42)43)55(61)64)62-38-45(56-57-62)41-11-15-49(52(37-41)72-34-29-65-4)60-21-27-70-50-35-39(2)9-13-47(50)58-17-23-66-30-32-68-25-19-59(20-26-69-33-31-67-24-18-58)48-14-10-40(3)36-51(48)71-28-22-60/h6-11,13-16,35-38,44H,5,12,17-34H2,1-4H3
InChIKeyNCHODAVQHIXHMK-UHFFFAOYSA-N
MW986.18 g/mol
LogP6.64
Rot. Bonds8

About 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione

6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 70674831) has the molecular formula C55H67N7O10 and a molecular weight of 986.18 g/mol. Its IUPAC name is 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID70674831
Molecular FormulaC55H67N7O10
Molecular Weight986.18 g/mol
Exact Mass985.49
IUPAC Name6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c2C(CC=C3n2cc(-c3ccc(N4CCOc5cc(C)ccc5N5CCOCCOCCN(CCOCCOCC5)c5ccc(C)cc5OCC4)c(OCCOC)c3)nn2)C1=O
InChIInChI=1S/C55H67N7O10/c1-5-61-54(63)43-8-6-7-42-46(16-12-44(53(42)43)55(61)64)62-38-45(56-57-62)41-11-15-49(52(37-41)72-34-29-65-4)60-21-27-70-50-35-39(2)9-13-47(50)58-17-23-66-30-32-68-25-19-59(20-26-69-33-31-67-24-18-58)48-14-10-40(3)36-51(48)71-28-22-60/h6-11,13-16,35-38,44H,5,12,17-34H2,1-4H3
InChIKeyNCHODAVQHIXHMK-UHFFFAOYSA-N
XLogP6.64
TPSA151.65 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.18
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione (CID 70674831) is 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c2C(CC=C3n2cc(-c3ccc(N4CCOc5cc(C)ccc5N5CCOCCOCCN(CCOCCOCC5)c5ccc(C)cc5OCC4)c(OCCOC)c3)nn2)C1=O.
What is the InChIKey of 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is NCHODAVQHIXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N7O10/c1-5-61-54(63)43-8-6-7-42-46(16-12-44(53(42)43)55(61)64)62-38-45(56-57-62)41-11-15-49(52(37-41)72-34-29-65-4)60-21-27-70-50-35-39(2)9-13-47(50)58-17-23-66-30-32-68-25-19-59(20-26-69-33-31-67-24-18-58)48-14-10-40(3)36-51(48)71-28-22-60/h6-11,13-16,35-38,44H,5,12,17-34H2,1-4H3.
What are the key properties of 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione?
6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 986.18 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-(2-methoxyethoxy)phenyl]triazol-1-yl]-2-ethyl-3a,4-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 70674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).