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

C25H26N4O2 — CID 129280387

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

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280387) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280387
• Molecular Formula: C25H26N4O2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.21
• IUPAC Name: 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(C2CC2)cc1)c1ccc2c(c1)CN[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C25H26N4O2/c1-29(19-6-4-17(5-7-19)16-2-3-16)20-8-9-21-18(12-20)13-27-24(21)15-28-23-14-26-11-10-22(23)25(30)31/h4-12,14,16,24,27-28H,2-3,13,15H2,1H3,(H,30,31)/t24-/m0/s1
• InChIKey: LDTSZKNBHPZWQK-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280387) is 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid.

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

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

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

The InChIKey is LDTSZKNBHPZWQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-29(19-6-4-17(5-7-19)16-2-3-16)20-8-9-21-18(12-20)13-27-24(21)15-28-23-14-26-11-10-22(23)25(30)31/h4-12,14,16,24,27-28H,2-3,13,15H2,1H3,(H,30,31)/t24-/m0/s1.

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

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).