3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C23H31N6O2+ — CID 6970449

About 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 6970449) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 6970449
• Molecular Formula: C23H31N6O2+
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.25
• IUPAC Name: 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCCC3)cc2c1
• InChI: InChI=1S/C23H30N6O2/c1-16-8-9-20-17(13-16)14-19(23(30)24-20)21(28-10-4-2-3-5-11-28)22-25-26-27-29(22)15-18-7-6-12-31-18/h8-9,13-14,18,21H,2-7,10-12,15H2,1H3,(H,24,30)/p+1/t18-,21-/m0/s1
• InChIKey: ZCZKXOGEXVBTDF-RXVVDRJESA-O
• XLogP: 1.55
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 6970449) is 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCCC3)cc2c1.

What is the InChIKey of 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is ZCZKXOGEXVBTDF-RXVVDRJESA-O. The full InChI is InChI=1S/C23H30N6O2/c1-16-8-9-20-17(13-16)14-19(23(30)24-20)21(28-10-4-2-3-5-11-28)22-25-26-27-29(22)15-18-7-6-12-31-18/h8-9,13-14,18,21H,2-7,10-12,15H2,1H3,(H,24,30)/p+1/t18-,21-/m0/s1.

What are the key properties of 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 423.54 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).