7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C28H30N6OS — CID 1464628

About 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1464628) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 1464628
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H30N6OS/c1-3-26(27-30-31-32-34(27)14-13-21-8-5-4-6-9-21)33(19-24-10-7-15-36-24)18-23-17-22-12-11-20(2)16-25(22)29-28(23)35/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35)/t26-/m1/s1
• InChIKey: XUOONOWRNVOENG-AREMUKBSSA-N
• XLogP: 5.28
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 1464628) is 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O.

What is the InChIKey of 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The InChIKey is XUOONOWRNVOENG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-3-26(27-30-31-32-34(27)14-13-21-8-5-4-6-9-21)33(19-24-10-7-15-36-24)18-23-17-22-12-11-20(2)16-25(22)29-28(23)35/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35)/t26-/m1/s1.

What are the key properties of 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 498.66 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1464628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).