3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

C16H20N4O — CID 103139100

IUPAC3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1ccc(NCCC(=O)N2CCCC2)c2cnccc12
InChIInChI=1S/C16H20N4O/c17-14-3-4-15(13-11-18-7-5-12(13)14)19-8-6-16(21)20-9-1-2-10-20/h3-5,7,11,19H,1-2,6,8-10,17H2
InChIKeyPYEIMPNNEBPIJP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.24
Rot. Bonds4

About 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 103139100) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID103139100
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1ccc(NCCC(=O)N2CCCC2)c2cnccc12
InChIInChI=1S/C16H20N4O/c17-14-3-4-15(13-11-18-7-5-12(13)14)19-8-6-16(21)20-9-1-2-10-20/h3-5,7,11,19H,1-2,6,8-10,17H2
InChIKeyPYEIMPNNEBPIJP-UHFFFAOYSA-N
XLogP2.24
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103139050
8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737
3-[(3-bromo-4-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 104777246
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
CID 106167568
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
3-[(5-aminopyrazin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411675
3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114285890
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-[(1-methylcyclopentyl)methyl]isoquinoline-5,8-diamine
CID 103138316

Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 103139100) is 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is Nc1ccc(NCCC(=O)N2CCCC2)c2cnccc12.
What is the InChIKey of 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PYEIMPNNEBPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-14-3-4-15(13-11-18-7-5-12(13)14)19-8-6-16(21)20-9-1-2-10-20/h3-5,7,11,19H,1-2,6,8-10,17H2.
What are the key properties of 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 103139100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).