2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one

C19H27N3O2 — CID 3711420

IUPAC2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(C)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H27N3O2/c1-14(2)12-17(19(24)21-10-8-20(3)9-11-21)22-13-15-6-4-5-7-16(15)18(22)23/h4-7,14,17H,8-13H2,1-3H3
InChIKeyUPVFUEDFZBAIHA-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.83
Rot. Bonds4

About 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one

2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one (PubChem CID 3711420) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
PubChem CID3711420
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(C)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H27N3O2/c1-14(2)12-17(19(24)21-10-8-20(3)9-11-21)22-13-15-6-4-5-7-16(15)18(22)23/h4-7,14,17H,8-13H2,1-3H3
InChIKeyUPVFUEDFZBAIHA-UHFFFAOYSA-N
XLogP1.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905762
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
CID 92688588
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one (CID 3711420) is 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCN(C)CC1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The InChIKey is UPVFUEDFZBAIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14(2)12-17(19(24)21-10-8-20(3)9-11-21)22-13-15-6-4-5-7-16(15)18(22)23/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one has a molecular weight of 329.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 3711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).