3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C25H23N3O4 — CID 118598258

IUPAC3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1
InChIInChI=1S/C25H23N3O4/c1-28(18-3-5-23-16(12-18)7-10-31-23)19-2-4-20-17(8-11-32-24(20)13-19)14-27-22-15-26-9-6-21(22)25(29)30/h2-7,9-10,12-13,15,17,27H,8,11,14H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyLWAHCECTWAQDLR-KRWDZBQOSA-N
MW429.48 g/mol
LogP5.27
Rot. Bonds6

About 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598258) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598258
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1
InChIInChI=1S/C25H23N3O4/c1-28(18-3-5-23-16(12-18)7-10-31-23)19-2-4-20-17(8-11-32-24(20)13-19)14-27-22-15-26-9-6-21(22)25(29)30/h2-7,9-10,12-13,15,17,27H,8,11,14H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyLWAHCECTWAQDLR-KRWDZBQOSA-N
XLogP5.27
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598258) is 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc2occc2c1.
What is the InChIKey of 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is LWAHCECTWAQDLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-28(18-3-5-23-16(12-18)7-10-31-23)19-2-4-20-17(8-11-32-24(20)13-19)14-27-22-15-26-9-6-21(22)25(29)30/h2-7,9-10,12-13,15,17,27H,8,11,14H2,1H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-[1-benzofuran-5-yl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).