methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate

C21H20N2O7 — CID 17060878

IUPACmethyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
SMILESCOC(=O)CN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C21H20N2O7/c1-28-15(25)10-23-12-7-4-3-6-11(12)21(17(18(23)22)19(26)29-2)16-13(24)8-5-9-14(16)30-20(21)27/h3-4,6-7H,5,8-10,22H2,1-2H3
InChIKeyORECKLYIVYWZEW-UHFFFAOYSA-N
MW412.40 g/mol
LogP0.82
Rot. Bonds3

About methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate

methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate (PubChem CID 17060878) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
PubChem CID17060878
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
SMILESCOC(=O)CN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C21H20N2O7/c1-28-15(25)10-23-12-7-4-3-6-11(12)21(17(18(23)22)19(26)29-2)16-13(24)8-5-9-14(16)30-20(21)27/h3-4,6-7H,5,8-10,22H2,1-2H3
InChIKeyORECKLYIVYWZEW-UHFFFAOYSA-N
XLogP0.82
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate (CID 17060878) is methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate is COC(=O)CN1C(N)=C(C(=O)OC)C2(C(=O)OC3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
The InChIKey is ORECKLYIVYWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-28-15(25)10-23-12-7-4-3-6-11(12)21(17(18(23)22)19(26)29-2)16-13(24)8-5-9-14(16)30-20(21)27/h3-4,6-7H,5,8-10,22H2,1-2H3.
What are the key properties of methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate?
methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate is sourced from PubChem (CID 17060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).