methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate

C14H15N3O4 — CID 103142787

IUPACmethyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)CCN(C)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H15N3O4/c1-16(8-6-14(18)21-2)12-3-4-13(17(19)20)10-5-7-15-9-11(10)12/h3-5,7,9H,6,8H2,1-2H3
InChIKeyMMRPOIJDQGWABH-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.14
Rot. Bonds5

About methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate

methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate (PubChem CID 103142787) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
PubChem CID103142787
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
SMILESCOC(=O)CCN(C)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H15N3O4/c1-16(8-6-14(18)21-2)12-3-4-13(17(19)20)10-5-7-15-9-11(10)12/h3-5,7,9H,6,8H2,1-2H3
InChIKeyMMRPOIJDQGWABH-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
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

3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate (CID 103142787) is methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate is COC(=O)CCN(C)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate?
The InChIKey is MMRPOIJDQGWABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-16(8-6-14(18)21-2)12-3-4-13(17(19)20)10-5-7-15-9-11(10)12/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate?
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate has a molecular weight of 289.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate is sourced from PubChem (CID 103142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).