methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

C25H27N3O6 — CID 167290582

IUPACmethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2oc3ccccc3c2C)c1=O
InChIInChI=1S/C25H27N3O6/c1-4-28-15-9-12-19(25(28)32)27-23(30)18(11-6-8-14-21(29)33-3)26-24(31)22-16(2)17-10-5-7-13-20(17)34-22/h5,7-10,12-15,18H,4,6,11H2,1-3H3,(H,26,31)(H,27,30)/b14-8+
InChIKeyFWEURZDBZDONLN-RIYZIHGNSA-N
MW465.51 g/mol
LogP3.17
Rot. Bonds9

About methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 167290582) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID167290582
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namemethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2oc3ccccc3c2C)c1=O
InChIInChI=1S/C25H27N3O6/c1-4-28-15-9-12-19(25(28)32)27-23(30)18(11-6-8-14-21(29)33-3)26-24(31)22-16(2)17-10-5-7-13-20(17)34-22/h5,7-10,12-15,18H,4,6,11H2,1-3H3,(H,26,31)(H,27,30)/b14-8+
InChIKeyFWEURZDBZDONLN-RIYZIHGNSA-N
XLogP3.17
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 167290582) is methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is CCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2oc3ccccc3c2C)c1=O.
What is the InChIKey of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is FWEURZDBZDONLN-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-4-28-15-9-12-19(25(28)32)27-23(30)18(11-6-8-14-21(29)33-3)26-24(31)22-16(2)17-10-5-7-13-20(17)34-22/h5,7-10,12-15,18H,4,6,11H2,1-3H3,(H,26,31)(H,27,30)/b14-8+.
What are the key properties of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 465.51 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 167290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).