methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate

C21H20N2O5 — CID 17060824

IUPACmethyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
SMILESC=CCN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-3-11-23-13-8-5-4-7-12(13)21(17(18(23)22)19(25)27-2)16-14(24)9-6-10-15(16)28-20(21)26/h3-5,7-8H,1,6,9-11,22H2,2H3
InChIKeyAEQZREIAVOHYCB-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.84
Rot. Bonds3

About methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate

methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate (PubChem CID 17060824) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
PubChem CID17060824
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
SMILESC=CCN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-3-11-23-13-8-5-4-7-12(13)21(17(18(23)22)19(25)27-2)16-14(24)9-6-10-15(16)28-20(21)26/h3-5,7-8H,1,6,9-11,22H2,2H3
InChIKeyAEQZREIAVOHYCB-UHFFFAOYSA-N
XLogP1.84
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate (CID 17060824) is methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate is C=CCN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The InChIKey is AEQZREIAVOHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-11-23-13-8-5-4-7-12(13)21(17(18(23)22)19(25)27-2)16-14(24)9-6-10-15(16)28-20(21)26/h3-5,7-8H,1,6,9-11,22H2,2H3.
What are the key properties of methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-2,4-dioxo-1'-prop-2-enylspiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate is sourced from PubChem (CID 17060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).