5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol

C14H17N3O3 — CID 107318190

IUPAC5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCCCO)c2cnccc12
InChIInChI=1S/C14H17N3O3/c18-9-3-1-2-7-16-13-4-5-14(17(19)20)11-6-8-15-10-12(11)13/h4-6,8,10,16,18H,1-3,7,9H2
InChIKeySWQIQNHNYFYRGO-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.72
Rot. Bonds7

About 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol

5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol (PubChem CID 107318190) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
PubChem CID107318190
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCCCO)c2cnccc12
InChIInChI=1S/C14H17N3O3/c18-9-3-1-2-7-16-13-4-5-14(17(19)20)11-6-8-15-10-12(11)13/h4-6,8,10,16,18H,1-3,7,9H2
InChIKeySWQIQNHNYFYRGO-UHFFFAOYSA-N
XLogP2.72
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol?
The IUPAC name of 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol (CID 107318190) is 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol.
What is the SMILES notation for 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol?
The canonical SMILES for 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol is O=[N+]([O-])c1ccc(NCCCCCO)c2cnccc12.
What is the InChIKey of 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol?
The InChIKey is SWQIQNHNYFYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-9-3-1-2-7-16-13-4-5-14(17(19)20)11-6-8-15-10-12(11)13/h4-6,8,10,16,18H,1-3,7,9H2.
What are the key properties of 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol?
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol has a molecular weight of 275.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol is sourced from PubChem (CID 107318190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).