2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone

C15H24N4O — CID 83213511

IUPAC2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc3c(c2)C(N)CCC3)CC1
InChIInChI=1S/C15H24N4O/c1-17-5-7-19(8-6-17)15(20)11-18-9-12-3-2-4-14(16)13(12)10-18/h9-10,14H,2-8,11,16H2,1H3
InChIKeyPSUYEPPSXHXRRS-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.60
Rot. Bonds2

About 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 83213511) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID83213511
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc3c(c2)C(N)CCC3)CC1
InChIInChI=1S/C15H24N4O/c1-17-5-7-19(8-6-17)15(20)11-18-9-12-3-2-4-14(16)13(12)10-18/h9-10,14H,2-8,11,16H2,1H3
InChIKeyPSUYEPPSXHXRRS-UHFFFAOYSA-N
XLogP0.60
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 83213511) is 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc3c(c2)C(N)CCC3)CC1.
What is the InChIKey of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PSUYEPPSXHXRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-17-5-7-19(8-6-17)15(20)11-18-9-12-3-2-4-14(16)13(12)10-18/h9-10,14H,2-8,11,16H2,1H3.
What are the key properties of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 83213511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).