5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine

C15H18N4O2 — CID 103142364

IUPAC5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC[C@H]2CCCN2)c2cnccc12
InChIInChI=1S/C15H18N4O2/c20-19(21)15-4-3-14(13-10-16-8-6-12(13)15)18-9-5-11-2-1-7-17-11/h3-4,6,8,10-11,17-18H,1-2,5,7,9H2/t11-/m1/s1
InChIKeyLDIXKXMUMSNLCE-LLVKDONJSA-N
MW286.33 g/mol
LogP2.70
Rot. Bonds5

About 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine

5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine (PubChem CID 103142364) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
PubChem CID103142364
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCC[C@H]2CCCN2)c2cnccc12
InChIInChI=1S/C15H18N4O2/c20-19(21)15-4-3-14(13-10-16-8-6-12(13)15)18-9-5-11-2-1-7-17-11/h3-4,6,8,10-11,17-18H,1-2,5,7,9H2/t11-/m1/s1
InChIKeyLDIXKXMUMSNLCE-LLVKDONJSA-N
XLogP2.70
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.70
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

8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546
5-nitro-N-(piperidin-3-ylmethyl)isoquinolin-8-amine
CID 103142047
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine?
The IUPAC name of 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine (CID 103142364) is 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine.
What is the SMILES notation for 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine?
The canonical SMILES for 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine is O=[N+]([O-])c1ccc(NCC[C@H]2CCCN2)c2cnccc12.
What is the InChIKey of 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine?
The InChIKey is LDIXKXMUMSNLCE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-19(21)15-4-3-14(13-10-16-8-6-12(13)15)18-9-5-11-2-1-7-17-11/h3-4,6,8,10-11,17-18H,1-2,5,7,9H2/t11-/m1/s1.
What are the key properties of 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine?
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine has a molecular weight of 286.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine is sourced from PubChem (CID 103142364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).