(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C26H27N3O4 — CID 92723043

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H27N3O4/c1-4-33-22-13-12-18(14-23(22)32-3)21(15-25(30)28-24-11-7-8-17(2)27-24)29-16-19-9-5-6-10-20(19)26(29)31/h5-14,21H,4,15-16H2,1-3H3,(H,27,28,30)/t21-/m0/s1
InChIKeyFSUCKCPNBLEZHE-NRFANRHFSA-N
MW445.52 g/mol
LogP4.52
Rot. Bonds8

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92723043) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92723043
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H27N3O4/c1-4-33-22-13-12-18(14-23(22)32-3)21(15-25(30)28-24-11-7-8-17(2)27-24)29-16-19-9-5-6-10-20(19)26(29)31/h5-14,21H,4,15-16H2,1-3H3,(H,27,28,30)/t21-/m0/s1
InChIKeyFSUCKCPNBLEZHE-NRFANRHFSA-N
XLogP4.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723076
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 46278131
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142
(3R)-N-(3-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691045
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
CID 59636977

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92723043) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is CCOc1ccc([C@H](CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is FSUCKCPNBLEZHE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-33-22-13-12-18(14-23(22)32-3)21(15-25(30)28-24-11-7-8-17(2)27-24)29-16-19-9-5-6-10-20(19)26(29)31/h5-14,21H,4,15-16H2,1-3H3,(H,27,28,30)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 445.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92723043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).