3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

C22H22BrN3O4 — CID 55900021

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H22BrN3O4/c23-16-5-6-18-19(11-16)22(29)26(21(18)28)9-7-20(27)25(14-17-4-2-10-30-17)13-15-3-1-8-24-12-15/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2
InChIKeyMFMDOJMKQIDNRE-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.04
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55900021) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55900021
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H22BrN3O4/c23-16-5-6-18-19(11-16)22(29)26(21(18)28)9-7-20(27)25(14-17-4-2-10-30-17)13-15-3-1-8-24-12-15/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2
InChIKeyMFMDOJMKQIDNRE-UHFFFAOYSA-N
XLogP3.04
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 55900147
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982842
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899651
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55900273
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900275
3-(1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 9194353
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 86824576
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86978707
N-(oxolan-2-ylmethyl)-2-(3-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 55900794
N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 94628646

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (CID 55900021) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is MFMDOJMKQIDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c23-16-5-6-18-19(11-16)22(29)26(21(18)28)9-7-20(27)25(14-17-4-2-10-30-17)13-15-3-1-8-24-12-15/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 472.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55900021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).