2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate

C46H49BrN8O6 — CID 158040909

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate (PubChem CID 158040909) has the molecular formula C46H49BrN8O6 and a molecular weight of 889.85 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate
• PubChem CID: 158040909
• Molecular Formula: C46H49BrN8O6
• Molecular Weight: 889.85 g/mol
• Exact Mass: 888.30
• IUPAC Name: 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate
• SMILES: CC(C)Br.CC(C)C(C(=O)O)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.CCOC(=O)Cc1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
• InChI: InChI=1S/C22H22N4O3.C21H20N4O3.C3H7Br/c1-12(2)18(21(28)29)13-7-8-17-16(9-13)19(25-22(23)24-17)20(27)26-10-14-5-3-4-6-15(14)11-26;1-2-28-18(26)10-13-7-8-17-16(9-13)19(24-21(22)23-17)20(27)25-11-14-5-3-4-6-15(14)12-25;1-3(2)4/h3-9,12,18H,10-11H2,1-2H3,(H,28,29)(H2,23,24,25);3-9H,2,10-12H2,1H3,(H2,22,23,24);3H,1-2H3
• InChIKey: FIINBYKOBWKGPS-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 207.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.85
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate?

The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate (CID 158040909) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate.

What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate?

The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate is CC(C)Br.CC(C)C(C(=O)O)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.CCOC(=O)Cc1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.

What is the InChIKey of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate?

The InChIKey is FIINBYKOBWKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C21H20N4O3.C3H7Br/c1-12(2)18(21(28)29)13-7-8-17-16(9-13)19(25-22(23)24-17)20(27)26-10-14-5-3-4-6-15(14)11-26;1-2-28-18(26)10-13-7-8-17-16(9-13)19(24-21(22)23-17)20(27)25-11-14-5-3-4-6-15(14)12-25;1-3(2)4/h3-9,12,18H,10-11H2,1-2H3,(H,28,29)(H2,23,24,25);3-9H,2,10-12H2,1H3,(H2,22,23,24);3H,1-2H3.

What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate?

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate has a molecular weight of 889.85 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-3-methylbutanoic acid;2-bromopropane;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate is sourced from PubChem (CID 158040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).