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

C36H49N5O8 — CID 132917509

IUPAC7-(diethylamino)-3-[1-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-3-propan-2-yloxyphenyl]triazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCCOCC5)c(OC(C)C)c4)nn3)c(=O)oc2c1
InChIInChI=1S/C36H49N5O8/c1-5-39(6-2)29-8-7-28-23-31(36(42)49-34(28)24-29)32-26-41(38-37-32)30-9-10-33(35(25-30)48-27(3)4)40-11-13-43-15-17-45-19-21-47-22-20-46-18-16-44-14-12-40/h7-10,23-27H,5-6,11-22H2,1-4H3
InChIKeyKJMHXMJMACHVKQ-UHFFFAOYSA-N
MW679.81 g/mol
LogP4.58
Rot. Bonds8

About 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

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 (PubChem CID 132917509) has the molecular formula C36H49N5O8 and a molecular weight of 679.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(diethylamino)-3-[1-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-3-propan-2-yloxyphenyl]triazol-4-yl]chromen-2-one
PubChem CID132917509
Molecular FormulaC36H49N5O8
Molecular Weight679.81 g/mol
Exact Mass679.36
IUPAC Name7-(diethylamino)-3-[1-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-3-propan-2-yloxyphenyl]triazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCCOCC5)c(OC(C)C)c4)nn3)c(=O)oc2c1
InChIInChI=1S/C36H49N5O8/c1-5-39(6-2)29-8-7-28-23-31(36(42)49-34(28)24-29)32-26-41(38-37-32)30-9-10-33(35(25-30)48-27(3)4)40-11-13-43-15-17-45-19-21-47-22-20-46-18-16-44-14-12-40/h7-10,23-27H,5-6,11-22H2,1-4H3
InChIKeyKJMHXMJMACHVKQ-UHFFFAOYSA-N
XLogP4.58
TPSA122.78 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 54.58
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': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one
CID 70674482
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
CID 58971807
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-[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
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
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CID 13126342
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CID 1204794
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCCOCC5)c(OC(C)C)c4)nn3)c(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is KJMHXMJMACHVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-5-39(6-2)29-8-7-28-23-31(36(42)49-34(28)24-29)32-26-41(38-37-32)30-9-10-33(35(25-30)48-27(3)4)40-11-13-43-15-17-45-19-21-47-22-20-46-18-16-44-14-12-40/h7-10,23-27H,5-6,11-22H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 679.81 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132917509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).