6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C30H32N6O2S — CID 3187075

About 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 3187075) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 3187075
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(CCc3ccccc3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C30H32N6O2S/c1-21-11-12-27-23(17-21)18-26(30(37)31-27)28(29-32-33-34-36(29)19-24-9-5-15-38-24)35(20-25-10-6-16-39-25)14-13-22-7-3-2-4-8-22/h2-4,6-8,10-12,16-18,24,28H,5,9,13-15,19-20H2,1H3,(H,31,37)
• InChIKey: ZQGUXUJMXRFJBL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 3187075) is 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

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

The canonical SMILES for 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(CCc3ccccc3)Cc3cccs3)cc2c1.

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

The InChIKey is ZQGUXUJMXRFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-21-11-12-27-23(17-21)18-26(30(37)31-27)28(29-32-33-34-36(29)19-24-9-5-15-38-24)35(20-25-10-6-16-39-25)14-13-22-7-3-2-4-8-22/h2-4,6-8,10-12,16-18,24,28H,5,9,13-15,19-20H2,1H3,(H,31,37).

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

6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 540.69 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3187075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).