ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate

C28H28N2O8 — CID 118716267

IUPACethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H28N2O8/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
InChIKeyHEIFSVSFDAUGGV-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.83
Rot. Bonds9

About ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate (PubChem CID 118716267) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate
PubChem CID118716267
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Nameethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H28N2O8/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
InChIKeyHEIFSVSFDAUGGV-UHFFFAOYSA-N
XLogP4.83
TPSA132.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate (CID 118716267) is ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HEIFSVSFDAUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3.
What are the key properties of ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 118716267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).