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

C26H27N3O5 — CID 92691128

IUPAC(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCc2ccccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-32-22-12-18(13-23(33-2)25(22)34-3)21(14-24(30)28-15-19-9-6-7-11-27-19)29-16-17-8-4-5-10-20(17)26(29)31/h4-13,21H,14-16H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyVQUZAAJBNLJARG-NRFANRHFSA-N
MW461.52 g/mol
LogP3.51
Rot. Bonds9

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

(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 92691128) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID92691128
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCc2ccccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-32-22-12-18(13-23(33-2)25(22)34-3)21(14-24(30)28-15-19-9-6-7-11-27-19)29-16-17-8-4-5-10-20(17)26(29)31/h4-13,21H,14-16H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyVQUZAAJBNLJARG-NRFANRHFSA-N
XLogP3.51
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278256
(3R)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691185
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 46278131
2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
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-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 92691128) is (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@H](CC(=O)NCc2ccccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is VQUZAAJBNLJARG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-32-22-12-18(13-23(33-2)25(22)34-3)21(14-24(30)28-15-19-9-6-7-11-27-19)29-16-17-8-4-5-10-20(17)26(29)31/h4-13,21H,14-16H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 461.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 92691128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).