2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

C30H33N3O2 — CID 127027435

About 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127027435) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
• PubChem CID: 127027435
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
• SMILES: CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
• InChI: InChI=1S/C30H33N3O2/c1-2-3-5-8-21-11-13-22(14-12-21)24-15-17-26-27(19-24)32-30(31)33(29(26)34)20-25-16-18-28(35-25)23-9-6-4-7-10-23/h4,6-7,9-15,17,19,25,28H,2-3,5,8,16,18,20H2,1H3,(H2,31,32)/t25-,28+/m0/s1
• InChIKey: CFMJBMZVLYGUOI-LBNVMWSVSA-N
• XLogP: 6.30
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?

The IUPAC name of 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127027435) is 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?

The canonical SMILES for 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1.

What is the InChIKey of 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?

The InChIKey is CFMJBMZVLYGUOI-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-2-3-5-8-21-11-13-22(14-12-21)24-15-17-26-27(19-24)32-30(31)33(29(26)34)20-25-16-18-28(35-25)23-9-6-4-7-10-23/h4,6-7,9-15,17,19,25,28H,2-3,5,8,16,18,20H2,1H3,(H2,31,32)/t25-,28+/m0/s1.

What are the key properties of 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?

2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 467.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-(4-pentylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127027435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).