2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one

C28H29N3O6 — CID 92691087

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C28H29N3O6/c1-35-23-10-9-19(16-25(23)36-2)22(31-18-20-6-3-4-7-21(20)27(31)33)17-26(32)29-11-13-30(14-12-29)28(34)24-8-5-15-37-24/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyDWQAPMSHEFLRRN-JOCHJYFZSA-N
MW503.56 g/mol
LogP3.37
Rot. Bonds7

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 92691087) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
PubChem CID92691087
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C28H29N3O6/c1-35-23-10-9-19(16-25(23)36-2)22(31-18-20-6-3-4-7-21(20)27(31)33)17-26(32)29-11-13-30(14-12-29)28(34)24-8-5-15-37-24/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyDWQAPMSHEFLRRN-JOCHJYFZSA-N
XLogP3.37
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
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-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
CID 59636977
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one (CID 92691087) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one is COc1ccc([C@@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is DWQAPMSHEFLRRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-35-23-10-9-19(16-25(23)36-2)22(31-18-20-6-3-4-7-21(20)27(31)33)17-26(32)29-11-13-30(14-12-29)28(34)24-8-5-15-37-24/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 503.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 92691087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).