1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H26N6O3 — CID 118395362

About 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118395362) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118395362
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccccc1
• InChI: InChI=1S/C22H26N6O3/c1-22(2,30)19(13-6-4-3-5-7-13)25-21(29)24-18-9-17-16(10-23-18)20(27-26-17)28-11-15-8-14(28)12-31-15/h3-7,9-10,14-15,19,30H,8,11-12H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t14?,15?,19-/m0/s1
• InChIKey: JQNRABKTCUOYQB-ZOJXTTQQSA-N
• XLogP: 2.57
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118395362) is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccccc1.

What is the InChIKey of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is JQNRABKTCUOYQB-ZOJXTTQQSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,30)19(13-6-4-3-5-7-13)25-21(29)24-18-9-17-16(10-23-18)20(27-26-17)28-11-15-8-14(28)12-31-15/h3-7,9-10,14-15,19,30H,8,11-12H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t14?,15?,19-/m0/s1.

What are the key properties of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 422.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118395362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).