methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

C26H25N3O4 — CID 118598092

About methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598092) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
• PubChem CID: 118598092
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc4ccoc4c3)ccc21
• InChI: InChI=1S/C26H25N3O4/c1-29(19-4-3-17-8-11-32-24(17)13-19)20-5-6-21-18(9-12-33-25(21)14-20)15-28-23-16-27-10-7-22(23)26(30)31-2/h3-8,10-11,13-14,16,18,28H,9,12,15H2,1-2H3/t18-/m0/s1
• InChIKey: OXEXRTXEOGCCAU-SFHVURJKSA-N
• XLogP: 5.36
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (CID 118598092) is methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.

What is the SMILES notation for methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?

The canonical SMILES for methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc4ccoc4c3)ccc21.

What is the InChIKey of methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?

The InChIKey is OXEXRTXEOGCCAU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-29(19-4-3-17-8-11-32-24(17)13-19)20-5-6-21-18(9-12-33-25(21)14-20)15-28-23-16-27-10-7-22(23)26(30)31-2/h3-8,10-11,13-14,16,18,28H,9,12,15H2,1-2H3/t18-/m0/s1.

What are the key properties of methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?

methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).