3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C30H38N6O — CID 3204150

About 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3204150) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3204150
• Molecular Formula: C30H38N6O
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.31
• IUPAC Name: 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCCC(c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C30H38N6O/c1-3-10-28(29-32-33-34-36(29)18-17-23-11-6-4-7-12-23)35(26-13-8-5-9-14-26)21-25-20-24-19-22(2)15-16-27(24)31-30(25)37/h4,6-7,11-12,15-16,19-20,26,28H,3,5,8-10,13-14,17-18,21H2,1-2H3,(H,31,37)
• InChIKey: PUCIMFOLQQDEET-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3204150) is 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCCC(c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1.

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

The InChIKey is PUCIMFOLQQDEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-3-10-28(29-32-33-34-36(29)18-17-23-11-6-4-7-12-23)35(26-13-8-5-9-14-26)21-25-20-24-19-22(2)15-16-27(24)31-30(25)37/h4,6-7,11-12,15-16,19-20,26,28H,3,5,8-10,13-14,17-18,21H2,1-2H3,(H,31,37).

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

3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 498.68 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).