methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

C27H29BrN4O7 — CID 126332014

About methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (PubChem CID 126332014) has the molecular formula C27H29BrN4O7 and a molecular weight of 601.45 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126332014
• Molecular Formula: C27H29BrN4O7
• Molecular Weight: 601.45 g/mol
• Exact Mass: 600.12
• IUPAC Name: methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C27H29BrN4O7/c1-4-38-23-13-17(12-22(32(35)36)24(23)39-16(2)27(34)37-3)15-29-31-25(18-8-6-5-7-9-18)30-21-11-10-19(28)14-20(21)26(31)33/h10-16,18H,4-9H2,1-3H3/t16-/m0/s1
• InChIKey: CBPQKYGOXGQYRL-INIZCTEOSA-N
• XLogP: 5.34
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.45
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (CID 126332014) is methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The InChIKey is CBPQKYGOXGQYRL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29BrN4O7/c1-4-38-23-13-17(12-22(32(35)36)24(23)39-16(2)27(34)37-3)15-29-31-25(18-8-6-5-7-9-18)30-21-11-10-19(28)14-20(21)26(31)33/h10-16,18H,4-9H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate has a molecular weight of 601.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126332014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).