6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C31H33N7O — CID 1471129

About 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 1471129) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• PubChem CID: 1471129
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C31H33N7O/c1-2-23-13-14-28-25(21-23)22-27(31(39)32-28)29(37-19-17-36(18-20-37)26-11-7-4-8-12-26)30-33-34-35-38(30)16-15-24-9-5-3-6-10-24/h3-14,21-22,29H,2,15-20H2,1H3,(H,32,39)/t29-/m0/s1
• InChIKey: OXGIULUNQMCRHQ-LJAQVGFWSA-N
• XLogP: 4.23
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 1471129) is 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4)CC3)cc2c1.

What is the InChIKey of 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

The InChIKey is OXGIULUNQMCRHQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N7O/c1-2-23-13-14-28-25(21-23)22-27(31(39)32-28)29(37-19-17-36(18-20-37)26-11-7-4-8-12-26)30-33-34-35-38(30)16-15-24-9-5-3-6-10-24/h3-14,21-22,29H,2,15-20H2,1H3,(H,32,39)/t29-/m0/s1.

What are the key properties of 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?

6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 519.65 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).