ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate

C25H20N2O6 — CID 29093546

IUPACethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate
SMILESC=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C25H20N2O6/c1-3-13-27-16-11-7-6-10-15(16)25(19(21(27)26)22(28)31-4-2)18-20(33-24(25)30)14-9-5-8-12-17(14)32-23(18)29/h3,5-12H,1,4,13,26H2,2H3/t25-/m1/s1
InChIKeyLETZKZQEKXIVLD-RUZDIDTESA-N
MW444.44 g/mol
LogP2.74
Rot. Bonds4

About ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate

ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate (PubChem CID 29093546) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate
PubChem CID29093546
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Nameethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate
SMILESC=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C25H20N2O6/c1-3-13-27-16-11-7-6-10-15(16)25(19(21(27)26)22(28)31-4-2)18-20(33-24(25)30)14-9-5-8-12-17(14)32-23(18)29/h3,5-12H,1,4,13,26H2,2H3/t25-/m1/s1
InChIKeyLETZKZQEKXIVLD-RUZDIDTESA-N
XLogP2.74
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate?
The IUPAC name of ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate (CID 29093546) is ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate is C=CCN1C(N)=C(C(=O)OCC)[C@@]2(C(=O)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate?
The InChIKey is LETZKZQEKXIVLD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20N2O6/c1-3-13-27-16-11-7-6-10-15(16)25(19(21(27)26)22(28)31-4-2)18-20(33-24(25)30)14-9-5-8-12-17(14)32-23(18)29/h3,5-12H,1,4,13,26H2,2H3/t25-/m1/s1.
What are the key properties of ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate?
ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2'-amino-2,4-dioxo-1'-prop-2-enylspiro[furo[3,2-c]chromene-3,4'-quinoline]-3'-carboxylate is sourced from PubChem (CID 29093546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).