2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one

C25H31N3O2 — CID 92723113

IUPAC2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCCCN1CCN(C(=O)C[C@@H](c2ccc(C)cc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H31N3O2/c1-3-12-26-13-15-27(16-14-26)24(29)17-23(20-10-8-19(2)9-11-20)28-18-21-6-4-5-7-22(21)25(28)30/h4-11,23H,3,12-18H2,1-2H3/t23-/m0/s1
InChIKeyILNYNZHZPSMQSE-QHCPKHFHSA-N
MW405.54 g/mol
LogP3.64
Rot. Bonds6

About 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one

2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one (PubChem CID 92723113) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
PubChem CID92723113
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCCCN1CCN(C(=O)C[C@@H](c2ccc(C)cc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H31N3O2/c1-3-12-26-13-15-27(16-14-26)24(29)17-23(20-10-8-19(2)9-11-20)28-18-21-6-4-5-7-22(21)25(28)30/h4-11,23H,3,12-18H2,1-2H3/t23-/m0/s1
InChIKeyILNYNZHZPSMQSE-QHCPKHFHSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 46278362
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
(3R)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723130
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3S)-N-(2-methoxyethyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723115
(3S)-3-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723099
N-(2-ethoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278356
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691321
N-(3-chloro-2-methylphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278332
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one (CID 92723113) is 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one is CCCN1CCN(C(=O)C[C@@H](c2ccc(C)cc2)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The InChIKey is ILNYNZHZPSMQSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-12-26-13-15-27(16-14-26)24(29)17-23(20-10-8-19(2)9-11-20)28-18-21-6-4-5-7-22(21)25(28)30/h4-11,23H,3,12-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one has a molecular weight of 405.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 92723113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).