3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C31H33N7O2 — CID 1145343

About 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145343) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145343
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
• InChI: InChI=1S/C31H33N7O2/c1-21-13-14-24-19-25(31(39)32-28(24)22(21)2)29(30-33-34-35-38(30)20-23-9-5-4-6-10-23)37-17-15-36(16-18-37)26-11-7-8-12-27(26)40-3/h4-14,19,29H,15-18,20H2,1-3H3,(H,32,39)/t29-/m0/s1
• InChIKey: GRYKHYGSFHXEEJ-LJAQVGFWSA-N
• XLogP: 4.10
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145343) is 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.

What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is GRYKHYGSFHXEEJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-21-13-14-24-19-25(31(39)32-28(24)22(21)2)29(30-33-34-35-38(30)20-23-9-5-4-6-10-23)37-17-15-36(16-18-37)26-11-7-8-12-27(26)40-3/h4-14,19,29H,15-18,20H2,1-3H3,(H,32,39)/t29-/m0/s1.

What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 535.65 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).