3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C23H31N6O2+ — CID 6971671

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 6971671) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 6971671
• Molecular Formula: C23H31N6O2+
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.25
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C23H30N6O2/c1-14-7-8-16-13-19(23(31)24-20(16)15(14)2)21(28-11-9-18(30)10-12-28)22-25-26-27-29(22)17-5-3-4-6-17/h7-8,13,17-18,21,30H,3-6,9-12H2,1-2H3,(H,24,31)/p+1/t21-/m0/s1
• InChIKey: YHUUWUOGBLILHD-NRFANRHFSA-O
• XLogP: 1.38
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 6971671) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is YHUUWUOGBLILHD-NRFANRHFSA-O. The full InChI is InChI=1S/C23H30N6O2/c1-14-7-8-16-13-19(23(31)24-20(16)15(14)2)21(28-11-9-18(30)10-12-28)22-25-26-27-29(22)17-5-3-4-6-17/h7-8,13,17-18,21,30H,3-6,9-12H2,1-2H3,(H,24,31)/p+1/t21-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 423.54 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 6971671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).