5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one

C20H22N2O5 — CID 97152634

About 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one

5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one (PubChem CID 97152634) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 97152634
• Molecular Formula: C20H22N2O5
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.15
• IUPAC Name: 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
• SMILES: C[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2c[nH]c(=O)cc2O)C1
• InChI: InChI=1S/C20H22N2O5/c1-20(9-13-3-4-16-17(7-13)27-12-26-16)5-2-6-22(11-20)19(25)14-10-21-18(24)8-15(14)23/h3-4,7-8,10H,2,5-6,9,11-12H2,1H3,(H2,21,23,24)/t20-/m0/s1
• InChIKey: IIABYEKCOKLPHX-FQEVSTJZSA-N
• XLogP: 2.29
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one (CID 97152634) is 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one is C[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2c[nH]c(=O)cc2O)C1.

What is the InChIKey of 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

The InChIKey is IIABYEKCOKLPHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(9-13-3-4-16-17(7-13)27-12-26-16)5-2-6-22(11-20)19(25)14-10-21-18(24)8-15(14)23/h3-4,7-8,10H,2,5-6,9,11-12H2,1H3,(H2,21,23,24)/t20-/m0/s1.

What are the key properties of 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one?

5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one has a molecular weight of 370.41 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 5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 97152634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).