[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone

C19H26BrNO3 — CID 25489180

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc(Br)c1OC
InChIInChI=1S/C19H26BrNO3/c1-3-24-17-11-15(10-16(20)18(17)23-2)19(22)21-9-8-13-6-4-5-7-14(13)12-21/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m1/s1
InChIKeyMQQCDZUDRPIIPE-ZIAGYGMSSA-N
MW396.33 g/mol
LogP4.51
Rot. Bonds4

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone (PubChem CID 25489180) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
PubChem CID25489180
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc(Br)c1OC
InChIInChI=1S/C19H26BrNO3/c1-3-24-17-11-15(10-16(20)18(17)23-2)19(22)21-9-8-13-6-4-5-7-14(13)12-21/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m1/s1
InChIKeyMQQCDZUDRPIIPE-ZIAGYGMSSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490021
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490022
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119394773
[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 9268397
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557942

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone (CID 25489180) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone is CCOc1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc(Br)c1OC.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone?
The InChIKey is MQQCDZUDRPIIPE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26BrNO3/c1-3-24-17-11-15(10-16(20)18(17)23-2)19(22)21-9-8-13-6-4-5-7-14(13)12-21/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone has a molecular weight of 396.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 25489180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).