6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione

C51H57N7O8 — CID 123484625

IUPAC6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOc7cc(C)ccc7N7CCOCCOCCN(CCOCC7)c7ccc(C)cc7OCC6)c(OC)c5)nn4)ccc(c23)C1=O
InChIInChI=1S/C51H57N7O8/c1-5-57-50(59)40-8-6-7-39-38(12-13-41(49(39)40)51(57)60)42-34-58(53-52-42)37-11-16-43(46(33-37)61-4)56-21-27-65-47-31-35(2)9-14-44(47)54-17-23-62-24-18-55(20-26-64-30-29-63-25-19-54)45-15-10-36(3)32-48(45)66-28-22-56/h6-16,31-34H,5,17-30H2,1-4H3
InChIKeySNBXVNXJEKDHOO-UHFFFAOYSA-N
MW896.06 g/mol
LogP6.98
Rot. Bonds5

About 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione

6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione (PubChem CID 123484625) has the molecular formula C51H57N7O8 and a molecular weight of 896.06 g/mol. Its IUPAC name is 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione
PubChem CID123484625
Molecular FormulaC51H57N7O8
Molecular Weight896.06 g/mol
Exact Mass895.43
IUPAC Name6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOc7cc(C)ccc7N7CCOCCOCCN(CCOCC7)c7ccc(C)cc7OCC6)c(OC)c5)nn4)ccc(c23)C1=O
InChIInChI=1S/C51H57N7O8/c1-5-57-50(59)40-8-6-7-39-38(12-13-41(49(39)40)51(57)60)42-34-58(53-52-42)37-11-16-43(46(33-37)61-4)56-21-27-65-47-31-35(2)9-14-44(47)54-17-23-62-24-18-55(20-26-64-30-29-63-25-19-54)45-15-10-36(3)32-48(45)66-28-22-56/h6-16,31-34H,5,17-30H2,1-4H3
InChIKeySNBXVNXJEKDHOO-UHFFFAOYSA-N
XLogP6.98
TPSA133.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.06
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-ethyl-6-[1-[3-(2-methoxyethoxy)-4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]triazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 70674714
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
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
7-(diethylamino)-3-[1-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-3-propan-2-yloxyphenyl]triazol-4-yl]chromen-2-one
CID 132917509
carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
CID 159682877
13-[4-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 70673923
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 3941057
7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one
CID 70674482
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 157370816

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione (CID 123484625) is 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOc7cc(C)ccc7N7CCOCCOCCN(CCOCC7)c7ccc(C)cc7OCC6)c(OC)c5)nn4)ccc(c23)C1=O.
What is the InChIKey of 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SNBXVNXJEKDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N7O8/c1-5-57-50(59)40-8-6-7-39-38(12-13-41(49(39)40)51(57)60)42-34-58(53-52-42)37-11-16-43(46(33-37)61-4)56-21-27-65-47-31-35(2)9-14-44(47)54-17-23-62-24-18-55(20-26-64-30-29-63-25-19-54)45-15-10-36(3)32-48(45)66-28-22-56/h6-16,31-34H,5,17-30H2,1-4H3.
What are the key properties of 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione?
6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 896.06 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123484625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).