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

C24H25N2O4P — CID 159394129

IUPACtert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CCc3cc4nc(CP=O)[nH]c(=O)c4cc32)cc1
InChIInChI=1S/C24H25N2O4P/c1-24(2,3)30-23(28)15-6-4-14(5-7-15)10-16-8-9-17-11-20-19(12-18(16)17)22(27)26-21(25-20)13-31-29/h4-7,11-12,16H,8-10,13H2,1-3H3,(H,25,26,27)
InChIKeyYXUZOEZJHRNPEN-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.94
Rot. Bonds5

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

tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate (PubChem CID 159394129) has the molecular formula C24H25N2O4P and a molecular weight of 436.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate
PubChem CID159394129
Molecular FormulaC24H25N2O4P
Molecular Weight436.45 g/mol
Exact Mass436.16
IUPAC Nametert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CCc3cc4nc(CP=O)[nH]c(=O)c4cc32)cc1
InChIInChI=1S/C24H25N2O4P/c1-24(2,3)30-23(28)15-6-4-14(5-7-15)10-16-8-9-17-11-20-19(12-18(16)17)22(27)26-21(25-20)13-31-29/h4-7,11-12,16H,8-10,13H2,1-3H3,(H,25,26,27)
InChIKeyYXUZOEZJHRNPEN-UHFFFAOYSA-N
XLogP4.94
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate (CID 159394129) is tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CC2CCc3cc4nc(CP=O)[nH]c(=O)c4cc32)cc1.
What is the InChIKey of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate?
The InChIKey is YXUZOEZJHRNPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2O4P/c1-24(2,3)30-23(28)15-6-4-14(5-7-15)10-16-8-9-17-11-20-19(12-18(16)17)22(27)26-21(25-20)13-31-29/h4-7,11-12,16H,8-10,13H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate?
tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate has a molecular weight of 436.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]methyl]benzoate is sourced from PubChem (CID 159394129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).