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

C26H25N3O4 — CID 118598092

IUPACmethyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc4ccoc4c3)ccc21
InChIInChI=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
InChIKeyOXEXRTXEOGCCAU-SFHVURJKSA-N
MW443.50 g/mol
LogP5.36
Rot. Bonds6

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 Namemethyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598092
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namemethyl 3-[[(4R)-7-[1-benzofuran-6-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc4ccoc4c3)ccc21
InChIInChI=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
InChIKeyOXEXRTXEOGCCAU-SFHVURJKSA-N
XLogP5.36
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).