6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H19N3O7 — CID 58147680

IUPAC6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N1CCCC1)CC2
InChIInChI=1S/C17H19N3O7/c1-27-13-8-10-4-7-19(16(22)15(21)18-5-2-3-6-18)14(17(23)24)11(10)9-12(13)20(25)26/h8-9,14H,2-7H2,1H3,(H,23,24)
InChIKeyMXHKHHDYFSEHMU-UHFFFAOYSA-N
MW377.35 g/mol
LogP0.74
Rot. Bonds3

About 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58147680) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58147680
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N1CCCC1)CC2
InChIInChI=1S/C17H19N3O7/c1-27-13-8-10-4-7-19(16(22)15(21)18-5-2-3-6-18)14(17(23)24)11(10)9-12(13)20(25)26/h8-9,14H,2-7H2,1H3,(H,23,24)
InChIKeyMXHKHHDYFSEHMU-UHFFFAOYSA-N
XLogP0.74
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanone
CID 67315877
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
2-(7-methoxy-6-nitro-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 167322933
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone
CID 141233004
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58147680) is 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1cc2c(cc1[N+](=O)[O-])C(C(=O)O)N(C(=O)C(=O)N1CCCC1)CC2.
What is the InChIKey of 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MXHKHHDYFSEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-27-13-8-10-4-7-19(16(22)15(21)18-5-2-3-6-18)14(17(23)24)11(10)9-12(13)20(25)26/h8-9,14H,2-7H2,1H3,(H,23,24).
What are the key properties of 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58147680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).