2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide

C26H32BrN3O4S — CID 123298686

IUPAC2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide
SMILESCCC1c2cc(Br)c(OC)cc2CCN1C(=O)C(=O)N(CCOCC#Cc1cncs1)C(C)(C)C
InChIInChI=1S/C26H32BrN3O4S/c1-6-22-20-15-21(27)23(33-5)14-18(20)9-10-29(22)24(31)25(32)30(26(2,3)4)11-13-34-12-7-8-19-16-28-17-35-19/h14-17,22H,6,9-13H2,1-5H3
InChIKeySGRSZJPGCHYXEJ-UHFFFAOYSA-N
MW562.53 g/mol
LogP4.45
Rot. Bonds6

About 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide

2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide (PubChem CID 123298686) has the molecular formula C26H32BrN3O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide
PubChem CID123298686
Molecular FormulaC26H32BrN3O4S
Molecular Weight562.53 g/mol
Exact Mass561.13
IUPAC Name2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide
SMILESCCC1c2cc(Br)c(OC)cc2CCN1C(=O)C(=O)N(CCOCC#Cc1cncs1)C(C)(C)C
InChIInChI=1S/C26H32BrN3O4S/c1-6-22-20-15-21(27)23(33-5)14-18(20)9-10-29(22)24(31)25(32)30(26(2,3)4)11-13-34-12-7-8-19-16-28-17-35-19/h14-17,22H,6,9-13H2,1-5H3
InChIKeySGRSZJPGCHYXEJ-UHFFFAOYSA-N
XLogP4.45
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[7-bromo-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)-2-oxoacetamide
CID 123404383
7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66919686
2-[2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetyl]-6-methoxy-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124882
7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124835
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 123773478
2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 154775460
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442107
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 22292783

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide?
The IUPAC name of 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide (CID 123298686) is 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide.
What is the SMILES notation for 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide?
The canonical SMILES for 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide is CCC1c2cc(Br)c(OC)cc2CCN1C(=O)C(=O)N(CCOCC#Cc1cncs1)C(C)(C)C.
What is the InChIKey of 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide?
The InChIKey is SGRSZJPGCHYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O4S/c1-6-22-20-15-21(27)23(33-5)14-18(20)9-10-29(22)24(31)25(32)30(26(2,3)4)11-13-34-12-7-8-19-16-28-17-35-19/h14-17,22H,6,9-13H2,1-5H3.
What are the key properties of 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide?
2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide has a molecular weight of 562.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide is sourced from PubChem (CID 123298686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).