2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone

C15H18N4O — CID 103139050

IUPAC2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone
SMILESNc1ccc(NCC(=O)N2CCCC2)c2cnccc12
InChIInChI=1S/C15H18N4O/c16-13-3-4-14(12-9-17-6-5-11(12)13)18-10-15(20)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10,16H2
InChIKeyWNTPFHLTTPNXGG-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.85
Rot. Bonds3

About 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone

2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone (PubChem CID 103139050) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone
PubChem CID103139050
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone
SMILESNc1ccc(NCC(=O)N2CCCC2)c2cnccc12
InChIInChI=1S/C15H18N4O/c16-13-3-4-14(12-9-17-6-5-11(12)13)18-10-15(20)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10,16H2
InChIKeyWNTPFHLTTPNXGG-UHFFFAOYSA-N
XLogP1.85
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone (CID 103139050) is 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone is Nc1ccc(NCC(=O)N2CCCC2)c2cnccc12.
What is the InChIKey of 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is WNTPFHLTTPNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-13-3-4-14(12-9-17-6-5-11(12)13)18-10-15(20)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10,16H2.
What are the key properties of 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone?
2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 270.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 103139050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).