Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate

C₃₁H₃₃N₃O₅ — CID 153495890

About Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate

Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (PubChem CID 153495890) has the molecular formula C₃₁H₃₃N₃O₅ and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.

Molecular Properties

• Compound Name: Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
• PubChem CID: 153495890
• Molecular Formula: C₃₁H₃₃N₃O₅
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c4ccccc4)c(=O)c23)cc1
• InChI: InChI=1S/C31H33N3O5/c1-6-24(33-30(37)39-31(3,4)5)27-32-25-15-11-14-23(20-16-18-21(19-17-20)29(36)38-7-2)26(25)28(35)34(27)22-12-9-8-10-13-22/h8-19,24H,6-7H2,1-5H3,(H,33,37)/t24-/m0/s1
• InChIKey: VOJNYFLGIWICEA-DEOSSOPVSA-N
• XLogP: 6.21
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?

The IUPAC name of Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (CID 153495890) is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.

What is the SMILES notation for Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?

The canonical SMILES for Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c4ccccc4)c(=O)c23)cc1.

What is the InChIKey of Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?

The InChIKey is VOJNYFLGIWICEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-6-24(33-30(37)39-31(3,4)5)27-32-25-15-11-14-23(20-16-18-21(19-17-20)29(36)38-7-2)26(25)28(35)34(27)22-12-9-8-10-13-22/h8-19,24H,6-7H2,1-5H3,(H,33,37)/t24-/m0/s1.

What are the key properties of Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?

Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate has a molecular weight of 527.62 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is sourced from PubChem (CID 153495890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153495890 — identifiers, structure, computed properties (public domain)

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