2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one

C30H33N3O5 — CID 92691189

IUPAC2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCOc1cc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C30H33N3O5/c1-36-26-17-22(18-27(37-2)29(26)38-3)25(33-20-21-9-7-8-12-24(21)30(33)35)19-28(34)32-15-13-31(14-16-32)23-10-5-4-6-11-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3/t25-/m1/s1
InChIKeyCJNVHSXOPPBBCU-RUZDIDTESA-N
MW515.61 g/mol
LogP4.15
Rot. Bonds8

About 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one

2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one (PubChem CID 92691189) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
PubChem CID92691189
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCOc1cc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C30H33N3O5/c1-36-26-17-22(18-27(37-2)29(26)38-3)25(33-20-21-9-7-8-12-24(21)30(33)35)19-28(34)32-15-13-31(14-16-32)23-10-5-4-6-11-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3/t25-/m1/s1
InChIKeyCJNVHSXOPPBBCU-RUZDIDTESA-N
XLogP4.15
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 45106629
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 92691087
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
N-[(3-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278277

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one (CID 92691189) is 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one is COc1cc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The InChIKey is CJNVHSXOPPBBCU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N3O5/c1-36-26-17-22(18-27(37-2)29(26)38-3)25(33-20-21-9-7-8-12-24(21)30(33)35)19-28(34)32-15-13-31(14-16-32)23-10-5-4-6-11-23/h4-12,17-18,25H,13-16,19-20H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one has a molecular weight of 515.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 92691189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).