[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H23ClN4O4 — CID 98068193

About [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98068193) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 98068193
• Molecular Formula: C22H23ClN4O4
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.14
• IUPAC Name: [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: COc1ncccc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)c1ccc(Cn2cc(Cl)cn2)o1
• InChI: InChI=1S/C22H23ClN4O4/c1-30-20-18(3-2-8-24-20)22(29)9-15-4-5-16(10-22)27(15)21(28)19-7-6-17(31-19)13-26-12-14(23)11-25-26/h2-3,6-8,11-12,15-16,29H,4-5,9-10,13H2,1H3/t15-,16-/m0/s1
• InChIKey: ZOCWVMPNYAOXAP-HOTGVXAUSA-N
• XLogP: 3.24
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98068193) is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ncccc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)c1ccc(Cn2cc(Cl)cn2)o1.

What is the InChIKey of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is ZOCWVMPNYAOXAP-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-30-20-18(3-2-8-24-20)22(29)9-15-4-5-16(10-22)27(15)21(28)19-7-6-17(31-19)13-26-12-14(23)11-25-26/h2-3,6-8,11-12,15-16,29H,4-5,9-10,13H2,1H3/t15-,16-/m0/s1.

What are the key properties of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 442.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(1S,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).