3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C28H33N7O3 — CID 3175189

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

3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3175189) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3175189
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CC2CCCO2)CC1
• InChI: InChI=1S/C28H33N7O3/c1-19-9-10-23-20(16-19)17-22(28(36)29-23)26(27-30-31-32-35(27)18-21-6-5-15-38-21)34-13-11-33(12-14-34)24-7-3-4-8-25(24)37-2/h3-4,7-10,16-17,21,26H,5-6,11-15,18H2,1-2H3,(H,29,36)
• InChIKey: GZFPAJJTFZJULL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3175189) is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CC2CCCO2)CC1.

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

The InChIKey is GZFPAJJTFZJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-19-9-10-23-20(16-19)17-22(28(36)29-23)26(27-30-31-32-35(27)18-21-6-5-15-38-21)34-13-11-33(12-14-34)24-7-3-4-8-25(24)37-2/h3-4,7-10,16-17,21,26H,5-6,11-15,18H2,1-2H3,(H,29,36).

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

3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3175189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).