(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one

C22H25BrN2O2 — CID 155636486

About (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one

(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 155636486) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 155636486
• Molecular Formula: C22H25BrN2O2
• Molecular Weight: 429.36 g/mol
• Exact Mass: 428.11
• IUPAC Name: (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc21
• InChI: InChI=1S/C22H25BrN2O2/c1-2-14-12-25(22(27)18-8-7-17(23)10-19(14)18)13-21(26)20-9-15-5-3-4-6-16(15)11-24-20/h3-8,10,14,20-21,24,26H,2,9,11-13H2,1H3/t14-,20+,21+/m1/s1
• InChIKey: NSYXJLZEQPXXPZ-OREJSRFESA-N
• XLogP: 3.47
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.36
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one (CID 155636486) is (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one is CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc21.

What is the InChIKey of (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is NSYXJLZEQPXXPZ-OREJSRFESA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-2-14-12-25(22(27)18-8-7-17(23)10-19(14)18)13-21(26)20-9-15-5-3-4-6-16(15)11-24-20/h3-8,10,14,20-21,24,26H,2,9,11-13H2,1H3/t14-,20+,21+/m1/s1.

What are the key properties of (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?

(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 429.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155636486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).