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

C25H29BrN2O4S — CID 123404383

IUPAC2-[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
SMILESCOc1cc2c(cc1Br)C(CO)N(C(=O)C(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2
InChIInChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)23(30)24(31)28-12-10-17-14-22(32-4)20(26)15-19(17)21(28)16-29/h7,9,13-15,21,29H,6,10-12,16H2,1-4H3
InChIKeyPPVBNUROSXDSJC-UHFFFAOYSA-N
MW533.49 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 123404383) has the molecular formula C25H29BrN2O4S and a molecular weight of 533.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123404383
Molecular FormulaC25H29BrN2O4S
Molecular Weight533.49 g/mol
Exact Mass532.10
IUPAC Name2-[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
SMILESCOc1cc2c(cc1Br)C(CO)N(C(=O)C(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2
InChIInChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)23(30)24(31)28-12-10-17-14-22(32-4)20(26)15-19(17)21(28)16-29/h7,9,13-15,21,29H,6,10-12,16H2,1-4H3
InChIKeyPPVBNUROSXDSJC-UHFFFAOYSA-N
XLogP4.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
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
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25468031
[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814881
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16547005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Br)C(CO)N(C(=O)C(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2.
What is the InChIKey of 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?
The InChIKey is PPVBNUROSXDSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)23(30)24(31)28-12-10-17-14-22(32-4)20(26)15-19(17)21(28)16-29/h7,9,13-15,21,29H,6,10-12,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 533.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123404383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).