(2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

C33H35N3O6 — CID 126303209

About (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

(2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126303209) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• PubChem CID: 126303209
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C33H35N3O6/c1-8-11-23-15-22(16-29(41-7)30(23)42-21(5)33(38)39)18-34-36-31(35-27-13-10-9-12-24(27)32(36)37)26-17-25(19(2)3)28(40-6)14-20(26)4/h8-10,12-19,21H,1,11H2,2-7H3,(H,38,39)/t21-/m0/s1
• InChIKey: VRYUXQDDZRSRNV-NRFANRHFSA-N
• XLogP: 5.98
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (CID 126303209) is (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The InChIKey is VRYUXQDDZRSRNV-NRFANRHFSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-8-11-23-15-22(16-29(41-7)30(23)42-21(5)33(38)39)18-34-36-31(35-27-13-10-9-12-24(27)32(36)37)26-17-25(19(2)3)28(40-6)14-20(26)4/h8-10,12-19,21H,1,11H2,2-7H3,(H,38,39)/t21-/m0/s1.

What are the key properties of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

(2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 569.66 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126303209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).