3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C25H25N3O3 — CID 118598231

About 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598231) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 118598231
• Molecular Formula: C25H25N3O3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.19
• IUPAC Name: 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: C=Cc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C25H25N3O3/c1-3-17-4-6-19(7-5-17)28(2)20-8-9-21-18(11-13-31-24(21)14-20)15-27-23-16-26-12-10-22(23)25(29)30/h3-10,12,14,16,18,27H,1,11,13,15H2,2H3,(H,29,30)/t18-/m0/s1
• InChIKey: MAFXESWEUJICRH-SFHVURJKSA-N
• XLogP: 5.17
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598231) is 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is C=Cc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)cc1.

What is the InChIKey of 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is MAFXESWEUJICRH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-17-4-6-19(7-5-17)28(2)20-8-9-21-18(11-13-31-24(21)14-20)15-27-23-16-26-12-10-22(23)25(29)30/h3-10,12,14,16,18,27H,1,11,13,15H2,2H3,(H,29,30)/t18-/m0/s1.

What are the key properties of 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).