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

C21H24N6O3 — CID 118381002

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

1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118381002) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-phenylethyl]-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-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118381002
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccccc1
• InChI: InChI=1S/C21H24N6O3/c1-29-12-18(13-5-3-2-4-6-13)23-21(28)24-19-8-17-16(9-22-19)20(26-25-17)27-10-15-7-14(27)11-30-15/h2-6,8-9,14-15,18H,7,10-12H2,1H3,(H,25,26)(H2,22,23,24,28)/t14?,15?,18-/m1/s1
• InChIKey: RXONTWJKXFNSJA-JTTJXQCZSA-N
• XLogP: 2.44
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-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-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118381002) is 1-[(1S)-2-methoxy-1-phenylethyl]-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-methoxy-1-phenylethyl]-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-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccccc1.

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

The InChIKey is RXONTWJKXFNSJA-JTTJXQCZSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-29-12-18(13-5-3-2-4-6-13)23-21(28)24-19-8-17-16(9-22-19)20(26-25-17)27-10-15-7-14(27)11-30-15/h2-6,8-9,14-15,18H,7,10-12H2,1H3,(H,25,26)(H2,22,23,24,28)/t14?,15?,18-/m1/s1.

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

1-[(1S)-2-methoxy-1-phenylethyl]-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 408.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-methoxy-1-phenylethyl]-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 118381002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).