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

C26H27BrN4O6 — CID 126333822

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

ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126333822) has the molecular formula C26H27BrN4O6 and a molecular weight of 571.43 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126333822
• Molecular Formula: C26H27BrN4O6
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.11
• IUPAC Name: ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27BrN4O6/c1-3-36-26(33)16(2)37-23-18(10-7-11-22(23)31(34)35)15-28-30-24(17-8-5-4-6-9-17)29-21-13-12-19(27)14-20(21)25(30)32/h7,10-17H,3-6,8-9H2,1-2H3/t16-/m0/s1
• InChIKey: VZKAXLMTMYSTHB-INIZCTEOSA-N
• XLogP: 5.33
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 126333822) is ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-].

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

The InChIKey is VZKAXLMTMYSTHB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27BrN4O6/c1-3-36-26(33)16(2)37-23-18(10-7-11-22(23)31(34)35)15-28-30-24(17-8-5-4-6-9-17)29-21-13-12-19(27)14-20(21)25(30)32/h7,10-17H,3-6,8-9H2,1-2H3/t16-/m0/s1.

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

ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 571.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126333822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).