3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C31H33N7O2 — CID 98099449

About 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 98099449) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 98099449
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H33N7O2/c1-22-7-6-10-24-21-27(31(39)32-28(22)24)29(30-33-34-35-38(30)16-15-23-8-4-3-5-9-23)37-19-17-36(18-20-37)25-11-13-26(40-2)14-12-25/h3-14,21,29H,15-20H2,1-2H3,(H,32,39)/t29-/m1/s1
• InChIKey: IRJRUSAIXUQHKU-GDLZYMKVSA-N
• XLogP: 3.99
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 98099449) is 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is COc1ccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1.

What is the InChIKey of 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is IRJRUSAIXUQHKU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-22-7-6-10-24-21-27(31(39)32-28(22)24)29(30-33-34-35-38(30)16-15-23-8-4-3-5-9-23)37-19-17-36(18-20-37)25-11-13-26(40-2)14-12-25/h3-14,21,29H,15-20H2,1-2H3,(H,32,39)/t29-/m1/s1.

What are the key properties of 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 535.65 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 98099449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).