ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate

C28H38N6O6S — CID 57050732

About ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 57050732) has the molecular formula C28H38N6O6S and a molecular weight of 586.72 g/mol. Its IUPAC name is ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate
• PubChem CID: 57050732
• Molecular Formula: C28H38N6O6S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.26
• IUPAC Name: ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
• InChI: InChI=1S/C28H38N6O6S/c1-6-40-28(37)33-12-10-32(11-13-33)27-29-20-16-23(39-5)22(38-4)15-19(20)24(31-27)30-25(36)21-8-7-9-34(21)26(41)17(2)14-18(3)35/h15-17,21H,6-14H2,1-5H3,(H,29,30,31,36)/t17?,21-/m1/s1
• InChIKey: AREZJKZIOBAYAK-FBLFFUNLSA-N
• XLogP: 3.27
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate (CID 57050732) is ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.

What is the InChIKey of ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate?

The InChIKey is AREZJKZIOBAYAK-FBLFFUNLSA-N. The full InChI is InChI=1S/C28H38N6O6S/c1-6-40-28(37)33-12-10-32(11-13-33)27-29-20-16-23(39-5)22(38-4)15-19(20)24(31-27)30-25(36)21-8-7-9-34(21)26(41)17(2)14-18(3)35/h15-17,21H,6-14H2,1-5H3,(H,29,30,31,36)/t17?,21-/m1/s1.

What are the key properties of ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate?

ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 586.72 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 57050732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).