3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

C26H28N4O2 — CID 129280264

About 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280264) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280264
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(C2CC2)cc1)c1ccc2c(c1)CN(C)[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C26H28N4O2/c1-29-16-19-13-21(30(2)20-7-5-18(6-8-20)17-3-4-17)9-10-22(19)25(29)15-28-24-14-27-12-11-23(24)26(31)32/h5-14,17,25,28H,3-4,15-16H2,1-2H3,(H,31,32)/t25-/m0/s1
• InChIKey: NYRIYWAGASCKRC-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280264) is 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(C2CC2)cc1)c1ccc2c(c1)CN(C)[C@H]2CNc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is NYRIYWAGASCKRC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-29-16-19-13-21(30(2)20-7-5-18(6-8-20)17-3-4-17)9-10-22(19)25(29)15-28-24-14-27-12-11-23(24)26(31)32/h5-14,17,25,28H,3-4,15-16H2,1-2H3,(H,31,32)/t25-/m0/s1.

What are the key properties of 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 428.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).