ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate

C29H31N5O5 — CID 70241722

About ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate

ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate (PubChem CID 70241722) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate
• PubChem CID: 70241722
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)NCC(C(=O)N1CCCC1)c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)c(=O)n2C
• InChI: InChI=1S/C29H31N5O5/c1-3-39-27(36)16-26(35)31-18-22(28(37)34-12-4-5-13-34)21-10-11-25-23(15-21)32-24(29(38)33(25)2)14-19-6-8-20(17-30)9-7-19/h6-11,15,22H,3-5,12-14,16,18H2,1-2H3,(H,31,35)
• InChIKey: VMNAVVKNDJDVDS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 134.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate?

The IUPAC name of ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate (CID 70241722) is ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NCC(C(=O)N1CCCC1)c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)c(=O)n2C.

What is the InChIKey of ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate?

The InChIKey is VMNAVVKNDJDVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-3-39-27(36)16-26(35)31-18-22(28(37)34-12-4-5-13-34)21-10-11-25-23(15-21)32-24(29(38)33(25)2)14-19-6-8-20(17-30)9-7-19/h6-11,15,22H,3-5,12-14,16,18H2,1-2H3,(H,31,35).

What are the key properties of ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate?

ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate has a molecular weight of 529.60 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoate is sourced from PubChem (CID 70241722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).