3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one

C14H18N4O — CID 83026353

IUPAC3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one
SMILESCN1CCN(Nc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)16-13-10-11-4-2-3-5-12(11)14(19)15-13/h2-5,10H,6-9H2,1H3,(H2,15,16,19)
InChIKeyHWVSYZUTBFZRBR-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.10
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one

3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one (PubChem CID 83026353) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one
PubChem CID83026353
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one
SMILESCN1CCN(Nc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)16-13-10-11-4-2-3-5-12(11)14(19)15-13/h2-5,10H,6-9H2,1H3,(H2,15,16,19)
InChIKeyHWVSYZUTBFZRBR-UHFFFAOYSA-N
XLogP1.10
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
CID 54939297
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560
3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
CID 64732303
3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
CID 61039289
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-(4-methylanilino)-2H-isoquinolin-1-one
CID 5130755
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-[(6-oxopiperidin-3-yl)amino]-2H-isoquinolin-1-one
CID 55233474
3-[(2-methylcyclopentyl)amino]-2H-isoquinolin-1-one
CID 63281680
3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one (CID 83026353) is 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one is CN1CCN(Nc2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is HWVSYZUTBFZRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)16-13-10-11-4-2-3-5-12(11)14(19)15-13/h2-5,10H,6-9H2,1H3,(H2,15,16,19).
What are the key properties of 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one?
3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 83026353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).