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

C37H45N5O9 — CID 70674714

IUPAC2-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
SMILESCCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOCCOCCOCCOCCOCC6)c(OCCOC)c5)nn4)ccc(c23)C1=O
InChIInChI=1S/C37H45N5O9/c1-3-41-36(43)30-6-4-5-29-28(8-9-31(35(29)30)37(41)44)32-26-42(39-38-32)27-7-10-33(34(25-27)51-24-15-45-2)40-11-13-46-16-18-48-20-22-50-23-21-49-19-17-47-14-12-40/h4-10,25-26H,3,11-24H2,1-2H3
InChIKeyFEZWKTRSOKZBEP-UHFFFAOYSA-N
MW703.79 g/mol
LogP3.63
Rot. Bonds8

About 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

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 (PubChem CID 70674714) has the molecular formula C37H45N5O9 and a molecular weight of 703.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70674714
Molecular FormulaC37H45N5O9
Molecular Weight703.79 g/mol
Exact Mass703.32
IUPAC Name2-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
SMILESCCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOCCOCCOCCOCCOCC6)c(OCCOC)c5)nn4)ccc(c23)C1=O
InChIInChI=1S/C37H45N5O9/c1-3-41-36(43)30-6-4-5-29-28(8-9-31(35(29)30)37(41)44)32-26-42(39-38-32)27-7-10-33(34(25-27)51-24-15-45-2)40-11-13-46-16-18-48-20-22-50-23-21-49-19-17-47-14-12-40/h4-10,25-26H,3,11-24H2,1-2H3
InChIKeyFEZWKTRSOKZBEP-UHFFFAOYSA-N
XLogP3.63
TPSA135.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)c2cccc3c(-c4cn(-c5ccc(N6CCOCCOCCOCCOCCOCC6)c(OCCOC)c5)nn4)ccc(c23)C1=O.
What is the InChIKey of 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?
The InChIKey is FEZWKTRSOKZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O9/c1-3-41-36(43)30-6-4-5-29-28(8-9-31(35(29)30)37(41)44)32-26-42(39-38-32)27-7-10-33(34(25-27)51-24-15-45-2)40-11-13-46-16-18-48-20-22-50-23-21-49-19-17-47-14-12-40/h4-10,25-26H,3,11-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 703.79 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70674714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).