N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C26H25N3O7 — CID 46278256

IUPACN-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H25N3O7/c1-34-22-12-17(13-23(35-2)25(22)36-3)21(28-15-16-6-4-5-7-20(16)26(28)31)14-24(30)27-18-8-10-19(11-9-18)29(32)33/h4-13,21H,14-15H2,1-3H3,(H,27,30)
InChIKeyPNMBDPDUFHZGEZ-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.35
Rot. Bonds9

About N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 46278256) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID46278256
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC NameN-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H25N3O7/c1-34-22-12-17(13-23(35-2)25(22)36-3)21(28-15-16-6-4-5-7-20(16)26(28)31)14-24(30)27-18-8-10-19(11-9-18)29(32)33/h4-13,21H,14-15H2,1-3H3,(H,27,30)
InChIKeyPNMBDPDUFHZGEZ-UHFFFAOYSA-N
XLogP4.35
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691185
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
(3S)-3-(4-methoxyphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690848
(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
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691290
(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691128
N-[(3-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278277
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 46278256) is N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is PNMBDPDUFHZGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-34-22-12-17(13-23(35-2)25(22)36-3)21(28-15-16-6-4-5-7-20(16)26(28)31)14-24(30)27-18-8-10-19(11-9-18)29(32)33/h4-13,21H,14-15H2,1-3H3,(H,27,30).
What are the key properties of N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 491.50 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 46278256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).