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

C25H31N3O2 — CID 20905753

IUPAC2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H31N3O2/c1-19(2)16-23(28-18-21-10-6-7-11-22(21)24(28)29)25(30)27-14-12-26(13-15-27)17-20-8-4-3-5-9-20/h3-11,19,23H,12-18H2,1-2H3
InChIKeyKIYIIQVZZLOBRB-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.40
Rot. Bonds6

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

2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (PubChem CID 20905753) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
PubChem CID20905753
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H31N3O2/c1-19(2)16-23(28-18-21-10-6-7-11-22(21)24(28)29)25(30)27-14-12-26(13-15-27)17-20-8-4-3-5-9-20/h3-11,19,23H,12-18H2,1-2H3
InChIKeyKIYIIQVZZLOBRB-UHFFFAOYSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905762
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
CID 92688588
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 20862779
2-[(2R)-1-oxo-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]-3H-isoindol-1-one
CID 92688562

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (CID 20905753) is 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The InChIKey is KIYIIQVZZLOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19(2)16-23(28-18-21-10-6-7-11-22(21)24(28)29)25(30)27-14-12-26(13-15-27)17-20-8-4-3-5-9-20/h3-11,19,23H,12-18H2,1-2H3.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one has a molecular weight of 405.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 20905753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).