2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C18H19N3O6 — CID 50963039

About 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 50963039) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

• Compound Name: 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
• PubChem CID: 50963039
• Molecular Formula: C18H19N3O6
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.13
• IUPAC Name: 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
• SMILES: O=C(Cn1[nH]c(=O)ccc1=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
• InChI: InChI=1S/C18H19N3O6/c22-13-8-20(18(25)9-21-17(24)4-3-16(23)19-21)6-5-12(13)11-1-2-14-15(7-11)27-10-26-14/h1-4,7,12-13,22H,5-6,8-10H2,(H,19,23)/t12-,13+/m0/s1
• InChIKey: STZSOMCRYLGCHH-QWHCGFSZSA-N
• XLogP: -0.36
• TPSA: 113.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?

The IUPAC name of 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 50963039) is 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

What is the SMILES notation for 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?

The canonical SMILES for 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is O=C(Cn1[nH]c(=O)ccc1=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.

What is the InChIKey of 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?

The InChIKey is STZSOMCRYLGCHH-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-13-8-20(18(25)9-21-17(24)4-3-16(23)19-21)6-5-12(13)11-1-2-14-15(7-11)27-10-26-14/h1-4,7,12-13,22H,5-6,8-10H2,(H,19,23)/t12-,13+/m0/s1.

What are the key properties of 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?

2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 373.37 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 50963039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).