1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid

C23H22N4O3 — CID 52939547

About 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid

1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid (PubChem CID 52939547) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 52939547
• Molecular Formula: C23H22N4O3
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.17
• IUPAC Name: 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(C3(C(=O)O)CCCC3)ccc2n1
• InChI: InChI=1S/C23H22N4O3/c24-22-25-18-8-7-16(23(21(29)30)9-3-4-10-23)11-17(18)19(26-22)20(28)27-12-14-5-1-2-6-15(14)13-27/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,29,30)(H2,24,25,26)
• InChIKey: CSBKMRXARNERDR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid (CID 52939547) is 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(C3(C(=O)O)CCCC3)ccc2n1.

What is the InChIKey of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid?

The InChIKey is CSBKMRXARNERDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-22-25-18-8-7-16(23(21(29)30)9-3-4-10-23)11-17(18)19(26-22)20(28)27-12-14-5-1-2-6-15(14)13-27/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,29,30)(H2,24,25,26).

What are the key properties of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid?

1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 52939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).