N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine

C21H24N4O — CID 44612350

IUPACN-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine
SMILESc1ccc2cc(Nc3cc(OCCCN4CCCC4)ccn3)ncc2c1
InChIInChI=1S/C21H24N4O/c1-2-7-18-16-23-20(14-17(18)6-1)24-21-15-19(8-9-22-21)26-13-5-12-25-10-3-4-11-25/h1-2,6-9,14-16H,3-5,10-13H2,(H,22,23,24)
InChIKeyIKXPXQFVXGZHME-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.24
Rot. Bonds7

About N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine

N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine (PubChem CID 44612350) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine
PubChem CID44612350
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine
SMILESc1ccc2cc(Nc3cc(OCCCN4CCCC4)ccn3)ncc2c1
InChIInChI=1S/C21H24N4O/c1-2-7-18-16-23-20(14-17(18)6-1)24-21-15-19(8-9-22-21)26-13-5-12-25-10-3-4-11-25/h1-2,6-9,14-16H,3-5,10-13H2,(H,22,23,24)
InChIKeyIKXPXQFVXGZHME-UHFFFAOYSA-N
XLogP4.24
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine?
The IUPAC name of N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine (CID 44612350) is N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine.
What is the SMILES notation for N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine?
The canonical SMILES for N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine is c1ccc2cc(Nc3cc(OCCCN4CCCC4)ccn3)ncc2c1.
What is the InChIKey of N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine?
The InChIKey is IKXPXQFVXGZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-7-18-16-23-20(14-17(18)6-1)24-21-15-19(8-9-22-21)26-13-5-12-25-10-3-4-11-25/h1-2,6-9,14-16H,3-5,10-13H2,(H,22,23,24).
What are the key properties of N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine?
N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine has a molecular weight of 348.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]isoquinolin-3-amine is sourced from PubChem (CID 44612350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).