7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one

C31H39N5O6 — CID 70674482

IUPAC7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCC5)cc4)nn3)c(=O)oc2c1
InChIInChI=1S/C31H39N5O6/c1-3-34(4-2)27-6-5-24-21-28(31(37)42-30(24)22-27)29-23-36(33-32-29)26-9-7-25(8-10-26)35-11-13-38-15-17-40-19-20-41-18-16-39-14-12-35/h5-10,21-23H,3-4,11-20H2,1-2H3
InChIKeyOPOOAFFRFONRPC-UHFFFAOYSA-N
MW577.68 g/mol
LogP3.77
Rot. Bonds6

About 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one

7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one (PubChem CID 70674482) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one
PubChem CID70674482
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCC5)cc4)nn3)c(=O)oc2c1
InChIInChI=1S/C31H39N5O6/c1-3-34(4-2)27-6-5-24-21-28(31(37)42-30(24)22-27)29-23-36(33-32-29)26-9-7-25(8-10-26)35-11-13-38-15-17-40-19-20-41-18-16-39-14-12-35/h5-10,21-23H,3-4,11-20H2,1-2H3
InChIKeyOPOOAFFRFONRPC-UHFFFAOYSA-N
XLogP3.77
TPSA104.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one (CID 70674482) is 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one is CCN(CC)c1ccc2cc(-c3cn(-c4ccc(N5CCOCCOCCOCCOCC5)cc4)nn3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one?
The InChIKey is OPOOAFFRFONRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-3-34(4-2)27-6-5-24-21-28(31(37)42-30(24)22-27)29-23-36(33-32-29)26-9-7-25(8-10-26)35-11-13-38-15-17-40-19-20-41-18-16-39-14-12-35/h5-10,21-23H,3-4,11-20H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one?
7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one has a molecular weight of 577.68 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[1-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]triazol-4-yl]chromen-2-one is sourced from PubChem (CID 70674482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).