4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide

C23H24BrN3O4 — CID 55900147

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C23H24BrN3O4/c24-17-7-8-19-20(12-17)23(30)27(22(19)29)10-2-6-21(28)26(15-18-5-3-11-31-18)14-16-4-1-9-25-13-16/h1,4,7-9,12-13,18H,2-3,5-6,10-11,14-15H2
InChIKeyNRTJYGQZNWRVGK-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.43
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 55900147) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID55900147
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C23H24BrN3O4/c24-17-7-8-19-20(12-17)23(30)27(22(19)29)10-2-6-21(28)26(15-18-5-3-11-31-18)14-16-4-1-9-25-13-16/h1,4,7-9,12-13,18H,2-3,5-6,10-11,14-15H2
InChIKeyNRTJYGQZNWRVGK-UHFFFAOYSA-N
XLogP3.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.43
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

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
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-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982842
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900275
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 86824576
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide
CID 78803544
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
3-(1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 9194353
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 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide (CID 55900147) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is NRTJYGQZNWRVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c24-17-7-8-19-20(12-17)23(30)27(22(19)29)10-2-6-21(28)26(15-18-5-3-11-31-18)14-16-4-1-9-25-13-16/h1,4,7-9,12-13,18H,2-3,5-6,10-11,14-15H2.
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 486.37 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 55900147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).