3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

C23H33N6O+ — CID 7130036

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 7130036) has the molecular formula C23H33N6O+ and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 7130036
• Molecular Formula: C23H33N6O+
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.27
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)cc12
• InChI: InChI=1S/C23H32N6O/c1-14-9-11-28(12-10-14)20(21-25-26-27-29(21)23(4,5)6)18-13-17-15(2)7-8-16(3)19(17)24-22(18)30/h7-8,13-14,20H,9-12H2,1-6H3,(H,24,30)/p+1
• InChIKey: CYEBWJOMKBEVOL-UHFFFAOYSA-O
• XLogP: 2.29
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 7130036) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)cc12.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is CYEBWJOMKBEVOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N6O/c1-14-9-11-28(12-10-14)20(21-25-26-27-29(21)23(4,5)6)18-13-17-15(2)7-8-16(3)19(17)24-22(18)30/h7-8,13-14,20H,9-12H2,1-6H3,(H,24,30)/p+1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 409.56 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7130036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).