(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C25H22N2O5 — CID 92690871

IUPAC(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-30-19-9-6-16(7-10-19)21(27-14-17-4-2-3-5-20(17)25(27)29)13-24(28)26-18-8-11-22-23(12-18)32-15-31-22/h2-12,21H,13-15H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyNNULONSSZIPOCO-OAQYLSRUSA-N
MW430.46 g/mol
LogP4.15
Rot. Bonds6

About (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92690871) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92690871
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-30-19-9-6-16(7-10-19)21(27-14-17-4-2-3-5-20(17)25(27)29)13-24(28)26-18-8-11-22-23(12-18)32-15-31-22/h2-12,21H,13-15H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyNNULONSSZIPOCO-OAQYLSRUSA-N
XLogP4.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
CID 46277925
[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
CID 87748558
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
(3S)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690856
(3S)-3-(4-methoxyphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690848
(3R)-N-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706311
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277915
(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 1485225

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92690871) is (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is NNULONSSZIPOCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-19-9-6-16(7-10-19)21(27-14-17-4-2-3-5-20(17)25(27)29)13-24(28)26-18-8-11-22-23(12-18)32-15-31-22/h2-12,21H,13-15H2,1H3,(H,26,28)/t21-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 430.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92690871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).