6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one

C29H37N3O2 — CID 155095324

About 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one

6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one (PubChem CID 155095324) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one
• PubChem CID: 155095324
• Molecular Formula: C29H37N3O2
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.29
• IUPAC Name: 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one
• SMILES: CC1(C)C(=O)N(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)Cc2ccc(C3NC4CCC3CC4)cc21
• InChI: InChI=1S/C29H37N3O2/c1-29(2)24-13-20(27-18-9-11-23(31-27)12-10-18)7-8-22(24)16-32(28(29)34)17-26(33)25-14-19-5-3-4-6-21(19)15-30-25/h3-8,13,18,23,25-27,30-31,33H,9-12,14-17H2,1-2H3/t18?,23?,25-,26+,27?/m0/s1
• InChIKey: BYTQMPZHUNDDTO-IIEZSQISSA-N
• XLogP: 3.58
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one?

The IUPAC name of 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one (CID 155095324) is 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one.

What is the SMILES notation for 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one?

The canonical SMILES for 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one is CC1(C)C(=O)N(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)Cc2ccc(C3NC4CCC3CC4)cc21.

What is the InChIKey of 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one?

The InChIKey is BYTQMPZHUNDDTO-IIEZSQISSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-29(2)24-13-20(27-18-9-11-23(31-27)12-10-18)7-8-22(24)16-32(28(29)34)17-26(33)25-14-19-5-3-4-6-21(19)15-30-25/h3-8,13,18,23,25-27,30-31,33H,9-12,14-17H2,1-2H3/t18?,23?,25-,26+,27?/m0/s1.

What are the key properties of 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one?

6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one has a molecular weight of 459.63 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-azabicyclo[2.2.2]octan-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-1H-isoquinolin-3-one is sourced from PubChem (CID 155095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).