1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol

C13H15N3O2 — CID 106667448

IUPAC1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol
SMILESNc1ccc(N2CC(O)C(O)C2)c2ccncc12
InChIInChI=1S/C13H15N3O2/c14-10-1-2-11(8-3-4-15-5-9(8)10)16-6-12(17)13(18)7-16/h1-5,12-13,17-18H,6-7,14H2
InChIKeyFQQADBZVFUZNEW-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.36
Rot. Bonds1

About 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol

1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol (PubChem CID 106667448) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol
PubChem CID106667448
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol
SMILESNc1ccc(N2CC(O)C(O)C2)c2ccncc12
InChIInChI=1S/C13H15N3O2/c14-10-1-2-11(8-3-4-15-5-9(8)10)16-6-12(17)13(18)7-16/h1-5,12-13,17-18H,6-7,14H2
InChIKeyFQQADBZVFUZNEW-UHFFFAOYSA-N
XLogP0.36
TPSA82.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]isoquinolin-5-amine
CID 103138826
8-(3,4-dimethylpiperidin-1-yl)isoquinolin-5-amine
CID 103139285
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
1-(8-aminoisoquinolin-5-yl)pyrrolidine-2-carboxamide
CID 43448676
2-[4-(5-aminoisoquinolin-8-yl)piperazin-1-yl]ethanol
CID 103137236
4-(5-aminoisoquinolin-8-yl)morpholine-2-carbonitrile
CID 103138674
8-(2,5-dimethylmorpholin-4-yl)isoquinolin-5-amine
CID 103137270
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
1-(3-amino-4-pyridinyl)-4-methylpiperidin-3-ol
CID 102955442
[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
CID 103139323
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
3,5-dimethyl-1-(4-methyl-3-pyridinyl)piperazine
CID 66273910

Frequently Asked Questions

What is the IUPAC name of 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol?
The IUPAC name of 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol (CID 106667448) is 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol is Nc1ccc(N2CC(O)C(O)C2)c2ccncc12.
What is the InChIKey of 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol?
The InChIKey is FQQADBZVFUZNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-10-1-2-11(8-3-4-15-5-9(8)10)16-6-12(17)13(18)7-16/h1-5,12-13,17-18H,6-7,14H2.
What are the key properties of 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol?
1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol has a molecular weight of 245.28 g/mol, XLogP of 0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-aminoisoquinolin-5-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 106667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).