ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate

C28H31ClN6O4 — CID 123672411

About ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate

ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate (PubChem CID 123672411) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate
• PubChem CID: 123672411
• Molecular Formula: C28H31ClN6O4
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.21
• IUPAC Name: ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate
• SMILES: CCOC(=O)Cc1ccc2nc(N)nc(C(=O)N3Cc4cccc(CN5CCN(C(=O)CCl)CC5)c4C3)c2c1
• InChI: InChI=1S/C28H31ClN6O4/c1-2-39-25(37)13-18-6-7-23-21(12-18)26(32-28(30)31-23)27(38)35-16-20-5-3-4-19(22(20)17-35)15-33-8-10-34(11-9-33)24(36)14-29/h3-7,12H,2,8-11,13-17H2,1H3,(H2,30,31,32)
• InChIKey: RLGDRHAUZVTYOZ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 121.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate?

The IUPAC name of ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate (CID 123672411) is ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate.

What is the SMILES notation for ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate?

The canonical SMILES for ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate is CCOC(=O)Cc1ccc2nc(N)nc(C(=O)N3Cc4cccc(CN5CCN(C(=O)CCl)CC5)c4C3)c2c1.

What is the InChIKey of ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate?

The InChIKey is RLGDRHAUZVTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-2-39-25(37)13-18-6-7-23-21(12-18)26(32-28(30)31-23)27(38)35-16-20-5-3-4-19(22(20)17-35)15-33-8-10-34(11-9-33)24(36)14-29/h3-7,12H,2,8-11,13-17H2,1H3,(H2,30,31,32).

What are the key properties of ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate?

ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate has a molecular weight of 551.05 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate is sourced from PubChem (CID 123672411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).