N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H19N5O4 — CID 71922118

IUPACN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)c1noc(C)n1
InChIInChI=1S/C16H19N5O4/c1-3-14(15-17-10(2)25-19-15)18-16(22)20-7-6-11-4-5-13(21(23)24)8-12(11)9-20/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,18,22)
InChIKeyDFLIGFIJGVIRQM-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.51
Rot. Bonds4

About N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71922118) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71922118
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)c1noc(C)n1
InChIInChI=1S/C16H19N5O4/c1-3-14(15-17-10(2)25-19-15)18-16(22)20-7-6-11-4-5-13(21(23)24)8-12(11)9-20/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,18,22)
InChIKeyDFLIGFIJGVIRQM-UHFFFAOYSA-N
XLogP2.51
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]pyrrolidine-1-carboxamide
CID 99627815
4-(2,2-difluoroethyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-diazepane-1-carboxamide
CID 75437692
1-N,4-N-bis[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]benzene-1,4-dicarboxamide
CID 166219715
7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154774978
7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96537549
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75390579
6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166365880
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71922118) is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC(NC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1)c1noc(C)n1.
What is the InChIKey of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DFLIGFIJGVIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-3-14(15-17-10(2)25-19-15)18-16(22)20-7-6-11-4-5-13(21(23)24)8-12(11)9-20/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,18,22).
What are the key properties of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71922118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).