2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid

C27H25N3O2 — CID 170174031

About 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 170174031) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
• PubChem CID: 170174031
• Molecular Formula: C27H25N3O2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.19
• IUPAC Name: 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)ccc2c1
• InChI: InChI=1S/C27H25N3O2/c1-17-13-19-11-12-25(30-15-20-7-3-4-8-21(20)16-30)29-26(19)23(14-17)18(2)28-24-10-6-5-9-22(24)27(31)32/h3-14,18,28H,15-16H2,1-2H3,(H,31,32)/t18-/m1/s1
• InChIKey: IOYUNNIIQDJMFV-GOSISDBHSA-N
• XLogP: 5.93
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid (CID 170174031) is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)ccc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?

The InChIKey is IOYUNNIIQDJMFV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-13-19-11-12-25(30-15-20-7-3-4-8-21(20)16-30)29-26(19)23(14-17)18(2)28-24-10-6-5-9-22(24)27(31)32/h3-14,18,28H,15-16H2,1-2H3,(H,31,32)/t18-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 423.52 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170174031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).