6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

C23H31N6O2+ — CID 6970596

About 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one

6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 6970596) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 6970596
• Molecular Formula: C23H31N6O2+
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.25
• IUPAC Name: 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)cc2c1
• InChI: InChI=1S/C23H30N6O2/c1-15-11-16(2)20-17(12-15)13-19(23(30)24-20)21(28-8-4-3-5-9-28)22-25-26-27-29(22)14-18-7-6-10-31-18/h11-13,18,21H,3-10,14H2,1-2H3,(H,24,30)/p+1/t18-,21+/m0/s1
• InChIKey: NOIODDAQBKPUIG-GHTZIAJQSA-O
• XLogP: 1.47
• 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	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The IUPAC name of 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one (CID 6970596) is 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The canonical SMILES for 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)cc2c1.

What is the InChIKey of 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

The InChIKey is NOIODDAQBKPUIG-GHTZIAJQSA-O. The full InChI is InChI=1S/C23H30N6O2/c1-15-11-16(2)20-17(12-15)13-19(23(30)24-20)21(28-8-4-3-5-9-28)22-25-26-27-29(22)14-18-7-6-10-31-18/h11-13,18,21H,3-10,14H2,1-2H3,(H,24,30)/p+1/t18-,21+/m0/s1.

What are the key properties of 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one?

6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 423.54 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 6970596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).