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

C25H27N3O7S — CID 58124882

IUPAC2-[2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetyl]-6-methoxy-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C)CC2
InChIInChI=1S/C25H27N3O7S/c1-25(2,3)27(11-6-5-8-17-9-7-13-36-17)23(30)22(29)26-12-10-16-14-20(35-4)19(28(33)34)15-18(16)21(26)24(31)32/h7,9,13-15,21H,6,10-12H2,1-4H3,(H,31,32)
InChIKeyOKYLDCVIMPKSNX-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.24
Rot. Bonds5

About 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

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 (PubChem CID 58124882) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetyl]-6-methoxy-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124882
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name2-[2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetyl]-6-methoxy-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C)CC2
InChIInChI=1S/C25H27N3O7S/c1-25(2,3)27(11-6-5-8-17-9-7-13-36-17)23(30)22(29)26-12-10-16-14-20(35-4)19(28(33)34)15-18(16)21(26)24(31)32/h7,9,13-15,21H,6,10-12H2,1-4H3,(H,31,32)
InChIKeyOKYLDCVIMPKSNX-UHFFFAOYSA-N
XLogP3.24
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58147680
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-(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
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 16959318
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
CID 4103265
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
(4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245823
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
CID 112793909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is OKYLDCVIMPKSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-25(2,3)27(11-6-5-8-17-9-7-13-36-17)23(30)22(29)26-12-10-16-14-20(35-4)19(28(33)34)15-18(16)21(26)24(31)32/h7,9,13-15,21H,6,10-12H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 513.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58124882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).