7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one

C23H25N3O4 — CID 95808056

About 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one

7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one (PubChem CID 95808056) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one
• PubChem CID: 95808056
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one
• SMILES: COc1ncccc1C1(O)C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc2c1C(=O)N(C)C2
• InChI: InChI=1S/C23H25N3O4/c1-25-13-14-5-3-6-17(19(14)22(25)28)21(27)26-15-8-9-16(26)12-23(29,11-15)18-7-4-10-24-20(18)30-2/h3-7,10,15-16,29H,8-9,11-13H2,1-2H3/t15-,16+,23?
• InChIKey: MNNAZSSHXWIZEE-QSVWGWLCSA-N
• XLogP: 2.33
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one (CID 95808056) is 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one is COc1ncccc1C1(O)C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc2c1C(=O)N(C)C2.

What is the InChIKey of 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one?

The InChIKey is MNNAZSSHXWIZEE-QSVWGWLCSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-25-13-14-5-3-6-17(19(14)22(25)28)21(27)26-15-8-9-16(26)12-23(29,11-15)18-7-4-10-24-20(18)30-2/h3-7,10,15-16,29H,8-9,11-13H2,1-2H3/t15-,16+,23?.

What are the key properties of 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one?

7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 407.47 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 95808056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).