tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate

C29H37N3O5 — CID 118677919

About tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate

tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate (PubChem CID 118677919) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
• PubChem CID: 118677919
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
• SMILES: CC(NC(=O)OC(C)(C)C)c1nc2cccc(CCCC(=O)OC(C)(C)C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-19(30-27(35)37-29(5,6)7)25-31-22-17-11-13-20(14-12-18-23(33)36-28(2,3)4)24(22)26(34)32(25)21-15-9-8-10-16-21/h8-11,13,15-17,19H,12,14,18H2,1-7H3,(H,30,35)
• InChIKey: DUTXYAIHHQRCHG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate?

The IUPAC name of tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate (CID 118677919) is tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate.

What is the SMILES notation for tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate?

The canonical SMILES for tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(CCCC(=O)OC(C)(C)C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate?

The InChIKey is DUTXYAIHHQRCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19(30-27(35)37-29(5,6)7)25-31-22-17-11-13-20(14-12-18-23(33)36-28(2,3)4)24(22)26(34)32(25)21-15-9-8-10-16-21/h8-11,13,15-17,19H,12,14,18H2,1-7H3,(H,30,35).

What are the key properties of tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate?

tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate has a molecular weight of 507.63 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate is sourced from PubChem (CID 118677919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).