5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine

C14H16N4O2 — CID 103142263

IUPAC5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCNC2)c2cnccc12
InChIInChI=1S/C14H16N4O2/c19-18(20)14-2-1-13(12-9-16-6-4-11(12)14)17-8-10-3-5-15-7-10/h1-2,4,6,9-10,15,17H,3,5,7-8H2
InChIKeyYIRJXQNULRQBTO-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.16
Rot. Bonds4

About 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine

5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine (PubChem CID 103142263) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
PubChem CID103142263
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCNC2)c2cnccc12
InChIInChI=1S/C14H16N4O2/c19-18(20)14-2-1-13(12-9-16-6-4-11(12)14)17-8-10-3-5-15-7-10/h1-2,4,6,9-10,15,17H,3,5,7-8H2
InChIKeyYIRJXQNULRQBTO-UHFFFAOYSA-N
XLogP2.16
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-nitro-N-(piperidin-3-ylmethyl)isoquinolin-8-amine
CID 103142047
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
CID 103142364
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
CID 103142103
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine?
The IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine (CID 103142263) is 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine.
What is the SMILES notation for 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine?
The canonical SMILES for 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine is O=[N+]([O-])c1ccc(NCC2CCNC2)c2cnccc12.
What is the InChIKey of 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine?
The InChIKey is YIRJXQNULRQBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)14-2-1-13(12-9-16-6-4-11(12)14)17-8-10-3-5-15-7-10/h1-2,4,6,9-10,15,17H,3,5,7-8H2.
What are the key properties of 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine?
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine has a molecular weight of 272.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine is sourced from PubChem (CID 103142263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).