6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide

C25H31N3O5 — CID 135332273

IUPAC6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide
SMILESCCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C25H31N3O5/c1-5-28(17-6-9-32-10-7-17)20-13-22-18(8-11-33-22)23(16(20)3)25(30)26-14-19-21(31-4)12-15(2)27-24(19)29/h8,11-13,17H,5-7,9-10,14H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyIBJQZJITWHHCOE-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.68
Rot. Bonds7

About 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide

6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide (PubChem CID 135332273) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide
PubChem CID135332273
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide
SMILESCCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C25H31N3O5/c1-5-28(17-6-9-32-10-7-17)20-13-22-18(8-11-33-22)23(16(20)3)25(30)26-14-19-21(31-4)12-15(2)27-24(19)29/h8,11-13,17H,5-7,9-10,14H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyIBJQZJITWHHCOE-UHFFFAOYSA-N
XLogP3.68
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide?
The IUPAC name of 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide (CID 135332273) is 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide.
What is the SMILES notation for 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide?
The canonical SMILES for 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide is CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide?
The InChIKey is IBJQZJITWHHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-5-28(17-6-9-32-10-7-17)20-13-22-18(8-11-33-22)23(16(20)3)25(30)26-14-19-21(31-4)12-15(2)27-24(19)29/h8,11-13,17H,5-7,9-10,14H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide?
6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide is sourced from PubChem (CID 135332273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).