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

C27H29BrClN3O5 — CID 126334013

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

methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (PubChem CID 126334013) has the molecular formula C27H29BrClN3O5 and a molecular weight of 590.90 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• PubChem CID: 126334013
• Molecular Formula: C27H29BrClN3O5
• Molecular Weight: 590.90 g/mol
• Exact Mass: 589.10
• IUPAC Name: methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C27H29BrClN3O5/c1-4-36-23-13-17(12-21(29)24(23)37-16(2)27(34)35-3)15-30-32-25(18-8-6-5-7-9-18)31-22-11-10-19(28)14-20(22)26(32)33/h10-16,18H,4-9H2,1-3H3/t16-/m0/s1
• InChIKey: XIVURKHIIGNWDQ-INIZCTEOSA-N
• XLogP: 6.08
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-chloro-6-ethoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (CID 126334013) is methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)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-chloro-6-ethoxyphenoxy]propanoate?

The InChIKey is XIVURKHIIGNWDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29BrClN3O5/c1-4-36-23-13-17(12-21(29)24(23)37-16(2)27(34)35-3)15-30-32-25(18-8-6-5-7-9-18)31-22-11-10-19(28)14-20(22)26(32)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-chloro-6-ethoxyphenoxy]propanoate?

methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate has a molecular weight of 590.90 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-chloro-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).