tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate

C26H26N3O4P — CID 136629887

About tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate

tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate (PubChem CID 136629887) has the molecular formula C26H26N3O4P and a molecular weight of 475.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
• PubChem CID: 136629887
• Molecular Formula: C26H26N3O4P
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.17
• IUPAC Name: tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
• SMILES: C#CCN(c1ccc(C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(CP=O)[nH]c(=O)c3cc21
• InChI: InChI=1S/C26H26N3O4P/c1-5-12-29(18-9-6-16(7-10-18)25(31)33-26(2,3)4)22-11-8-17-13-21-20(14-19(17)22)24(30)28-23(27-21)15-34-32/h1,6-7,9-10,13-14,22H,8,11-12,15H2,2-4H3,(H,27,28,30)
• InChIKey: DMQVZGQUOBIRCJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?

The IUPAC name of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate (CID 136629887) is tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?

The canonical SMILES for tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate is C#CCN(c1ccc(C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(CP=O)[nH]c(=O)c3cc21.

What is the InChIKey of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?

The InChIKey is DMQVZGQUOBIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3O4P/c1-5-12-29(18-9-6-16(7-10-18)25(31)33-26(2,3)4)22-11-8-17-13-21-20(14-19(17)22)24(30)28-23(27-21)15-34-32/h1,6-7,9-10,13-14,22H,8,11-12,15H2,2-4H3,(H,27,28,30).

What are the key properties of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate?

tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate has a molecular weight of 475.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate is sourced from PubChem (CID 136629887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).