2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

C21H27N3O4 — CID 55900273

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H27N3O4/c25-19(14-24-20(26)17-7-1-2-8-18(17)21(24)27)23(13-16-6-4-10-28-16)12-15-5-3-9-22-11-15/h3,5,9,11,16-18H,1-2,4,6-8,10,12-14H2
InChIKeyLJTFGXYJZGPNBN-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.76
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 55900273) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID55900273
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H27N3O4/c25-19(14-24-20(26)17-7-1-2-8-18(17)21(24)27)23(13-16-6-4-10-28-16)12-15-5-3-9-22-11-15/h3,5,9,11,16-18H,1-2,4,6-8,10,12-14H2
InChIKeyLJTFGXYJZGPNBN-UHFFFAOYSA-N
XLogP1.76
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.76
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

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899651
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899647
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 55900147
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900275
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
2-fluoro-6-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 99582902
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 86824576
N-(oxolan-2-ylmethyl)-2-(3-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 55900794
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (CID 55900273) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LJTFGXYJZGPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19(14-24-20(26)17-7-1-2-8-18(17)21(24)27)23(13-16-6-4-10-28-16)12-15-5-3-9-22-11-15/h3,5,9,11,16-18H,1-2,4,6-8,10,12-14H2.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 385.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 55900273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).