N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

C23H22N2O5 — CID 2909339

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H22N2O5/c26-21(24-12-14-5-10-19-20(11-14)30-13-29-19)15-6-8-16(9-7-15)25-22(27)17-3-1-2-4-18(17)23(25)28/h5-11,17-18H,1-4,12-13H2,(H,24,26)
InChIKeyONPQCQHZWGNEFU-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.02
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (PubChem CID 2909339) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
PubChem CID2909339
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H22N2O5/c26-21(24-12-14-5-10-19-20(11-14)30-13-29-19)15-6-8-16(9-7-15)25-22(27)17-3-1-2-4-18(17)23(25)28/h5-11,17-18H,1-4,12-13H2,(H,24,26)
InChIKeyONPQCQHZWGNEFU-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (CID 2909339) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The InChIKey is ONPQCQHZWGNEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c26-21(24-12-14-5-10-19-20(11-14)30-13-29-19)15-6-8-16(9-7-15)25-22(27)17-3-1-2-4-18(17)23(25)28/h5-11,17-18H,1-4,12-13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2909339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).