1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H26N6O3 — CID 123314116

About 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 123314116) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 123314116
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: O=C(Nc1cc2[nH]nc(N3CC4CCC(C3)O4)c2cn1)NC(CCO)c1ccccc1
• InChI: InChI=1S/C22H26N6O3/c29-9-8-18(14-4-2-1-3-5-14)24-22(30)25-20-10-19-17(11-23-20)21(27-26-19)28-12-15-6-7-16(13-28)31-15/h1-5,10-11,15-16,18,29H,6-9,12-13H2,(H,26,27)(H2,23,24,25,30)
• InChIKey: WYLSGWCMTQHDKO-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• 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-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 123314116) is 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is O=C(Nc1cc2[nH]nc(N3CC4CCC(C3)O4)c2cn1)NC(CCO)c1ccccc1.

What is the InChIKey of 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is WYLSGWCMTQHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-9-8-18(14-4-2-1-3-5-14)24-22(30)25-20-10-19-17(11-23-20)21(27-26-19)28-12-15-6-7-16(13-28)31-15/h1-5,10-11,15-16,18,29H,6-9,12-13H2,(H,26,27)(H2,23,24,25,30).

What are the key properties of 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 422.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-1-phenylpropyl)-3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 123314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).