3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C24H33N6O+ — CID 6970407

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 6970407) has the molecular formula C24H33N6O+ and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 6970407
• Molecular Formula: C24H33N6O+
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.27
• IUPAC Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1
• InChI: InChI=1S/C24H32N6O/c1-16-10-12-29(13-11-16)22(23-26-27-28-30(23)19-6-4-3-5-7-19)20-15-18-14-17(2)8-9-21(18)25-24(20)31/h8-9,14-16,19,22H,3-7,10-13H2,1-2H3,(H,25,31)/p+1/t22-/m1/s1
• InChIKey: VLQUNGOPVYTLSB-JOCHJYFZSA-O
• XLogP: 2.73
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 6970407) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1.

What is the InChIKey of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is VLQUNGOPVYTLSB-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H32N6O/c1-16-10-12-29(13-11-16)22(23-26-27-28-30(23)19-6-4-3-5-7-19)20-15-18-14-17(2)8-9-21(18)25-24(20)31/h8-9,14-16,19,22H,3-7,10-13H2,1-2H3,(H,25,31)/p+1/t22-/m1/s1.

What are the key properties of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 421.57 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).