2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C17H23BrN2O3 — CID 166106397

IUPAC2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESC[C@@H]1CN(CC(=O)NC2CC(C)(O)C2)C(O)c2ccc(Br)cc21
InChIInChI=1S/C17H23BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,16,22-23H,6-9H2,1-2H3,(H,19,21)/t10-,12?,16?,17?/m1/s1
InChIKeyFEKRMVYWIOOFHN-JXZQQSPMSA-N
MW383.29 g/mol
LogP1.89
Rot. Bonds3

About 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 166106397) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID166106397
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESC[C@@H]1CN(CC(=O)NC2CC(C)(O)C2)C(O)c2ccc(Br)cc21
InChIInChI=1S/C17H23BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,16,22-23H,6-9H2,1-2H3,(H,19,21)/t10-,12?,16?,17?/m1/s1
InChIKeyFEKRMVYWIOOFHN-JXZQQSPMSA-N
XLogP1.89
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 166106397) is 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is C[C@@H]1CN(CC(=O)NC2CC(C)(O)C2)C(O)c2ccc(Br)cc21.
What is the InChIKey of 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is FEKRMVYWIOOFHN-JXZQQSPMSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,16,22-23H,6-9H2,1-2H3,(H,19,21)/t10-,12?,16?,17?/m1/s1.
What are the key properties of 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 383.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-bromo-1-hydroxy-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 166106397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).