3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C19H29N5O2 — CID 129425443

About 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 129425443) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• PubChem CID: 129425443
• Molecular Formula: C19H29N5O2
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.23
• IUPAC Name: 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• SMILES: CN(C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)[C@@H]1CCCN(c2cccnn2)C1
• InChI: InChI=1S/C19H29N5O2/c1-19(2)16(14-8-11-26-17(14)19)21-18(25)23(3)13-6-5-10-24(12-13)15-7-4-9-20-22-15/h4,7,9,13-14,16-17H,5-6,8,10-12H2,1-3H3,(H,21,25)/t13-,14+,16-,17-/m1/s1
• InChIKey: LINFMOXAYGYOPN-YALNPMBYSA-N
• XLogP: 1.90
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The IUPAC name of 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 129425443) is 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

What is the SMILES notation for 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The canonical SMILES for 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is CN(C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)[C@@H]1CCCN(c2cccnn2)C1.

What is the InChIKey of 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The InChIKey is LINFMOXAYGYOPN-YALNPMBYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-19(2)16(14-8-11-26-17(14)19)21-18(25)23(3)13-6-5-10-24(12-13)15-7-4-9-20-22-15/h4,7,9,13-14,16-17H,5-6,8,10-12H2,1-3H3,(H,21,25)/t13-,14+,16-,17-/m1/s1.

What are the key properties of 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 359.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 129425443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).