2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C27H23N5O3 — CID 169212634

About 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212634) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• PubChem CID: 169212634
• Molecular Formula: C27H23N5O3
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• SMILES: CC(Nc1ccccc1C(=O)O)c1cc(C#N)cc2c(=O)n(C)c(N3Cc4ccccc4C3)nc12
• InChI: InChI=1S/C27H23N5O3/c1-16(29-23-10-6-5-9-20(23)26(34)35)21-11-17(13-28)12-22-24(21)30-27(31(2)25(22)33)32-14-18-7-3-4-8-19(18)15-32/h3-12,16,29H,14-15H2,1-2H3,(H,34,35)
• InChIKey: LMXPRNXFSAXKKF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 169212634) is 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(C#N)cc2c(=O)n(C)c(N3Cc4ccccc4C3)nc12.

What is the InChIKey of 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The InChIKey is LMXPRNXFSAXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-16(29-23-10-6-5-9-20(23)26(34)35)21-11-17(13-28)12-22-24(21)30-27(31(2)25(22)33)32-14-18-7-3-4-8-19(18)15-32/h3-12,16,29H,14-15H2,1-2H3,(H,34,35).

What are the key properties of 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).