3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C26H25N3O3 — CID 118597935

IUPAC3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1
InChIInChI=1S/C26H25N3O3/c1-29(21-6-8-25-18(14-21)10-12-32-25)20-5-7-22-17(13-20)3-2-4-19(22)15-28-24-16-27-11-9-23(24)26(30)31/h5-14,16,19,28H,2-4,15H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyDDUFKIICCKVSEB-IBGZPJMESA-N
MW427.50 g/mol
LogP5.83
Rot. Bonds6

About 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597935) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597935
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1
InChIInChI=1S/C26H25N3O3/c1-29(21-6-8-25-18(14-21)10-12-32-25)20-5-7-22-17(13-20)3-2-4-19(22)15-28-24-16-27-11-9-23(24)26(30)31/h5-14,16,19,28H,2-4,15H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyDDUFKIICCKVSEB-IBGZPJMESA-N
XLogP5.83
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118597935) is 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1.
What is the InChIKey of 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is DDUFKIICCKVSEB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N3O3/c1-29(21-6-8-25-18(14-21)10-12-32-25)20-5-7-22-17(13-20)3-2-4-19(22)15-28-24-16-27-11-9-23(24)26(30)31/h5-14,16,19,28H,2-4,15H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-[1-benzofuran-5-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).