2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

C35H31N3O6 — CID 102429576

IUPAC2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OCCNC(=O)Cn3c4ccccc4c(=O)c4cc5ccccc5cc43)c(=O)oc2c1
InChIInChI=1S/C35H31N3O6/c1-3-37(4-2)25-14-13-24-18-28(35(42)44-31(24)20-25)34(41)43-16-15-36-32(39)21-38-29-12-8-7-11-26(29)33(40)27-17-22-9-5-6-10-23(22)19-30(27)38/h5-14,17-20H,3-4,15-16,21H2,1-2H3,(H,36,39)
InChIKeyPDBCFLSGCGKSRC-UHFFFAOYSA-N
MW589.65 g/mol
LogP5.23
Rot. Bonds9

About 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (PubChem CID 102429576) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
PubChem CID102429576
Molecular FormulaC35H31N3O6
Molecular Weight589.65 g/mol
Exact Mass589.22
IUPAC Name2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OCCNC(=O)Cn3c4ccccc4c(=O)c4cc5ccccc5cc43)c(=O)oc2c1
InChIInChI=1S/C35H31N3O6/c1-3-37(4-2)25-14-13-24-18-28(35(42)44-31(24)20-25)34(41)43-16-15-36-32(39)21-38-29-12-8-7-11-26(29)33(40)27-17-22-9-5-6-10-23(22)19-30(27)38/h5-14,17-20H,3-4,15-16,21H2,1-2H3,(H,36,39)
InChIKeyPDBCFLSGCGKSRC-UHFFFAOYSA-N
XLogP5.23
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (CID 102429576) is 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is CCN(CC)c1ccc2cc(C(=O)OCCNC(=O)Cn3c4ccccc4c(=O)c4cc5ccccc5cc43)c(=O)oc2c1.
What is the InChIKey of 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is PDBCFLSGCGKSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O6/c1-3-37(4-2)25-14-13-24-18-28(35(42)44-31(24)20-25)34(41)43-16-15-36-32(39)21-38-29-12-8-7-11-26(29)33(40)27-17-22-9-5-6-10-23(22)19-30(27)38/h5-14,17-20H,3-4,15-16,21H2,1-2H3,(H,36,39).
What are the key properties of 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 589.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(12-oxobenzo[b]acridin-5-yl)acetyl]amino]ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 102429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).