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

C31H33N7O3 — CID 98100892

About 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 98100892) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 98100892
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: COc1ccc(N2CCN([C@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H33N7O3/c1-40-25-10-8-24(9-11-25)36-16-18-37(19-17-36)29(27-21-23-20-26(41-2)12-13-28(23)32-31(27)39)30-33-34-35-38(30)15-14-22-6-4-3-5-7-22/h3-13,20-21,29H,14-19H2,1-2H3,(H,32,39)/t29-/m1/s1
• InChIKey: KAOTWPLJRAILNT-GDLZYMKVSA-N
• XLogP: 3.69
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The IUPAC name of 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 98100892) is 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is COc1ccc(N2CCN([C@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1.

What is the InChIKey of 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The InChIKey is KAOTWPLJRAILNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-40-25-10-8-24(9-11-25)36-16-18-37(19-17-36)29(27-21-23-20-26(41-2)12-13-28(23)32-31(27)39)30-33-34-35-38(30)15-14-22-6-4-3-5-7-22/h3-13,20-21,29H,14-19H2,1-2H3,(H,32,39)/t29-/m1/s1.

What are the key properties of 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 551.65 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 98100892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).